(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C106H104N8O15S9 — CID 172940580

IUPAC(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CC/C2=N\O.CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1cccc(OC)c1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cc(C)no4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cnc(C)s4)c3C2)cc1
InChIInChI=1S/C28H27N3O4S2.C28H27N3O3S3.2C25H25NO4S2/c1-17-12-22(35-31-17)15-29-27(32)26-23-13-20(19-8-10-21(34-2)11-9-19)14-24(30-33)25(23)28(37-26)36-16-18-6-4-3-5-7-18;1-17-29-14-22(36-17)15-30-27(32)26-23-12-20(19-8-10-21(34-2)11-9-19)13-24(31-33)25(23)28(37-26)35-16-18-6-4-3-5-7-18;1-3-30-24(27)23-20-13-18(17-10-7-11-19(12-17)29-2)14-21(26-28)22(20)25(32-23)31-15-16-8-5-4-6-9-16;1-3-30-24(27)23-21-19(17-9-11-18(29-2)12-10-17)13-14-20(26-28)22(21)25(32-23)31-15-16-7-5-4-6-8-16/h3-12,20,33H,13-16H2,1-2H3,(H,29,32);3-11,14,20,33H,12-13,15-16H2,1-2H3,(H,30,32);4-12,18,28H,3,13-15H2,1-2H3;4-12,19,28H,3,13-15H2,1-2H3/b30-24+;31-24+;26-21+;26-20+
InChIKeyUDMTUOHJZXMESA-SXLFMURDSA-N
MW2018.64 g/mol
LogP25.30
Rot. Bonds30

About (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 172940580) has the molecular formula C106H104N8O15S9 and a molecular weight of 2018.64 g/mol. Its IUPAC name is (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID172940580
Molecular FormulaC106H104N8O15S9
Molecular Weight2018.64 g/mol
Exact Mass2016.51
IUPAC Name(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CC/C2=N\O.CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1cccc(OC)c1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cc(C)no4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cnc(C)s4)c3C2)cc1
InChIInChI=1S/C28H27N3O4S2.C28H27N3O3S3.2C25H25NO4S2/c1-17-12-22(35-31-17)15-29-27(32)26-23-13-20(19-8-10-21(34-2)11-9-19)14-24(30-33)25(23)28(37-26)36-16-18-6-4-3-5-7-18;1-17-29-14-22(36-17)15-30-27(32)26-23-12-20(19-8-10-21(34-2)11-9-19)13-24(31-33)25(23)28(37-26)35-16-18-6-4-3-5-7-18;1-3-30-24(27)23-20-13-18(17-10-7-11-19(12-17)29-2)14-21(26-28)22(20)25(32-23)31-15-16-8-5-4-6-9-16;1-3-30-24(27)23-21-19(17-9-11-18(29-2)12-10-17)13-14-20(26-28)22(21)25(32-23)31-15-16-7-5-4-6-8-16/h3-12,20,33H,13-16H2,1-2H3,(H,29,32);3-11,14,20,33H,12-13,15-16H2,1-2H3,(H,30,32);4-12,18,28H,3,13-15H2,1-2H3;4-12,19,28H,3,13-15H2,1-2H3/b30-24+;31-24+;26-21+;26-20+
InChIKeyUDMTUOHJZXMESA-SXLFMURDSA-N
XLogP25.30
TPSA317.00 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.64
LogP ≤ 525.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-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-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 172940580) is (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CC/C2=N\O.CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1cccc(OC)c1)C/C2=N\O.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cc(C)no4)c3C2)cc1.COc1ccc(C2C/C(=N\O)c3c(SCc4ccccc4)sc(C(=O)NCc4cnc(C)s4)c3C2)cc1.
What is the InChIKey of (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is UDMTUOHJZXMESA-SXLFMURDSA-N. The full InChI is InChI=1S/C28H27N3O4S2.C28H27N3O3S3.2C25H25NO4S2/c1-17-12-22(35-31-17)15-29-27(32)26-23-13-20(19-8-10-21(34-2)11-9-19)14-24(30-33)25(23)28(37-26)36-16-18-6-4-3-5-7-18;1-17-29-14-22(36-17)15-30-27(32)26-23-12-20(19-8-10-21(34-2)11-9-19)13-24(31-33)25(23)28(37-26)35-16-18-6-4-3-5-7-18;1-3-30-24(27)23-20-13-18(17-10-7-11-19(12-17)29-2)14-21(26-28)22(20)25(32-23)31-15-16-8-5-4-6-9-16;1-3-30-24(27)23-21-19(17-9-11-18(29-2)12-10-17)13-14-20(26-28)22(21)25(32-23)31-15-16-7-5-4-6-8-16/h3-12,20,33H,13-16H2,1-2H3,(H,29,32);3-11,14,20,33H,12-13,15-16H2,1-2H3,(H,30,32);4-12,18,28H,3,13-15H2,1-2H3;4-12,19,28H,3,13-15H2,1-2H3/b30-24+;31-24+;26-21+;26-20+.
What are the key properties of (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 2018.64 g/mol, XLogP of 25.30, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 172940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).