(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C163H168N12O20S12 — CID 172928017

IUPAC(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=CCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.CCOC(=O)c1sc(Sc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COCCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NC4CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCC4CCN(C)CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cccc(C)c4)c3C2)cc1
InChIInChI=1S/C31H30N2O3S2.C30H35N3O3S2.C26H28N2O4S2.2C26H26N2O3S2.C24H23NO4S2/c1-20-7-6-10-22(15-20)18-32-30(34)29-26-16-24(23-11-13-25(36-2)14-12-23)17-27(33-35)28(26)31(38-29)37-19-21-8-4-3-5-9-21;1-33-14-12-20(13-15-33)18-31-29(34)28-25-16-23(22-8-10-24(36-2)11-9-22)17-26(32-35)27(25)30(38-28)37-19-21-6-4-3-5-7-21;1-31-13-12-27-25(29)24-21-14-19(18-8-10-20(32-2)11-9-18)15-22(28-30)23(21)26(34-24)33-16-17-6-4-3-5-7-17;1-31-20-11-7-17(8-12-20)18-13-21-23(22(14-18)28-30)26(32-15-16-5-3-2-4-6-16)33-24(21)25(29)27-19-9-10-19;1-3-13-27-25(29)24-21-14-19(18-9-11-20(31-2)12-10-18)15-22(28-30)23(21)26(33-24)32-16-17-7-5-4-6-8-17;1-3-29-23(26)22-19-13-16(15-9-11-17(28-2)12-10-15)14-20(25-27)21(19)24(31-22)30-18-7-5-4-6-8-18/h3-15,24,35H,16-19H2,1-2H3,(H,32,34);3-11,20,23,35H,12-19H2,1-2H3,(H,31,34);3-11,19,30H,12-16H2,1-2H3,(H,27,29);2-8,11-12,18-19,30H,9-10,13-15H2,1H3,(H,27,29);3-12,19,30H,1,13-16H2,2H3,(H,27,29);4-12,16,27H,3,13-14H2,1-2H3/b33-27+;32-26+;3*28-22+;25-20+
InChIKeyDRAUBYJHQCBEBO-ZQNXNLASSA-N
MW3000.00 g/mol
LogP36.27
Rot. Bonds46

About (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 172928017) has the molecular formula C163H168N12O20S12 and a molecular weight of 3000.00 g/mol. Its IUPAC name is (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID172928017
Molecular FormulaC163H168N12O20S12
Molecular Weight3000.00 g/mol
Exact Mass2996.91
IUPAC Name(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=CCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.CCOC(=O)c1sc(Sc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COCCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NC4CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCC4CCN(C)CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cccc(C)c4)c3C2)cc1
InChIInChI=1S/C31H30N2O3S2.C30H35N3O3S2.C26H28N2O4S2.2C26H26N2O3S2.C24H23NO4S2/c1-20-7-6-10-22(15-20)18-32-30(34)29-26-16-24(23-11-13-25(36-2)14-12-23)17-27(33-35)28(26)31(38-29)37-19-21-8-4-3-5-9-21;1-33-14-12-20(13-15-33)18-31-29(34)28-25-16-23(22-8-10-24(36-2)11-9-22)17-26(32-35)27(25)30(38-28)37-19-21-6-4-3-5-7-21;1-31-13-12-27-25(29)24-21-14-19(18-8-10-20(32-2)11-9-18)15-22(28-30)23(21)26(34-24)33-16-17-6-4-3-5-7-17;1-31-20-11-7-17(8-12-20)18-13-21-23(22(14-18)28-30)26(32-15-16-5-3-2-4-6-16)33-24(21)25(29)27-19-9-10-19;1-3-13-27-25(29)24-21-14-19(18-9-11-20(31-2)12-10-18)15-22(28-30)23(21)26(33-24)32-16-17-7-5-4-6-8-17;1-3-29-23(26)22-19-13-16(15-9-11-17(28-2)12-10-15)14-20(25-27)21(19)24(31-22)30-18-7-5-4-6-8-18/h3-15,24,35H,16-19H2,1-2H3,(H,32,34);3-11,20,23,35H,12-19H2,1-2H3,(H,31,34);3-11,19,30H,12-16H2,1-2H3,(H,27,29);2-8,11-12,18-19,30H,9-10,13-15H2,1H3,(H,27,29);3-12,19,30H,1,13-16H2,2H3,(H,27,29);4-12,16,27H,3,13-14H2,1-2H3/b33-27+;32-26+;3*28-22+;25-20+
InChIKeyDRAUBYJHQCBEBO-ZQNXNLASSA-N
XLogP36.27
TPSA435.19 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds46
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003000.00
LogP ≤ 536.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 172928017) is (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is C=CCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.CCOC(=O)c1sc(Sc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COCCNC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NC4CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCC4CCN(C)CC4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cccc(C)c4)c3C2)cc1.
What is the InChIKey of (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is DRAUBYJHQCBEBO-ZQNXNLASSA-N. The full InChI is InChI=1S/C31H30N2O3S2.C30H35N3O3S2.C26H28N2O4S2.2C26H26N2O3S2.C24H23NO4S2/c1-20-7-6-10-22(15-20)18-32-30(34)29-26-16-24(23-11-13-25(36-2)14-12-23)17-27(33-35)28(26)31(38-29)37-19-21-8-4-3-5-9-21;1-33-14-12-20(13-15-33)18-31-29(34)28-25-16-23(22-8-10-24(36-2)11-9-22)17-26(32-35)27(25)30(38-28)37-19-21-6-4-3-5-7-21;1-31-13-12-27-25(29)24-21-14-19(18-8-10-20(32-2)11-9-18)15-22(28-30)23(21)26(34-24)33-16-17-6-4-3-5-7-17;1-31-20-11-7-17(8-12-20)18-13-21-23(22(14-18)28-30)26(32-15-16-5-3-2-4-6-16)33-24(21)25(29)27-19-9-10-19;1-3-13-27-25(29)24-21-14-19(18-9-11-20(31-2)12-10-18)15-22(28-30)23(21)26(33-24)32-16-17-7-5-4-6-8-17;1-3-29-23(26)22-19-13-16(15-9-11-17(28-2)12-10-15)14-20(25-27)21(19)24(31-22)30-18-7-5-4-6-8-18/h3-15,24,35H,16-19H2,1-2H3,(H,32,34);3-11,20,23,35H,12-19H2,1-2H3,(H,31,34);3-11,19,30H,12-16H2,1-2H3,(H,27,29);2-8,11-12,18-19,30H,9-10,13-15H2,1H3,(H,27,29);3-12,19,30H,1,13-16H2,2H3,(H,27,29);4-12,16,27H,3,13-14H2,1-2H3/b33-27+;32-26+;3*28-22+;25-20+.
What are the key properties of (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 3000.00 g/mol, XLogP of 36.27, 46 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 172928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).