[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate

C104H117N7O19S6 — CID 172930141

IUPAC[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2)c(C(=O)c2ccccc2)c1)N1CCOCC1.CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2CS)cc1.CCCCOC/C(=N\OC(=O)c1ccco1)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1
InChIInChI=1S/C39H37N3O7S2.C33H44N2O5S3.C32H36N2O7S/c1-39(2,42-20-22-48-23-21-42)37(46)29-15-18-33(31(25-29)35(44)27-9-4-3-5-10-27)51-30-16-13-28(14-17-30)36(45)32(11-6-7-19-40-26-43)41-49-38(47)34-12-8-24-50-34;1-4-5-6-7-10-30(36)40-34-28(9-8-21-41)31(37)24-11-14-27(15-12-24)43-29-16-13-25(22-26(29)23-42)32(38)33(2,3)35-17-19-39-20-18-35;1-4-5-18-39-22-27(33-41-31(37)28-7-6-19-40-28)29(35)23-8-12-25(13-9-23)42-26-14-10-24(11-15-26)30(36)32(2,3)34-16-20-38-21-17-34/h3-5,8-10,12-18,24-25H,6-7,11,19-23H2,1-2H3;11-16,22,41-42H,4-10,17-21,23H2,1-3H3;6-15,19H,4-5,16-18,20-22H2,1-3H3/b41-32+;34-28+;33-27+
InChIKeyRTOHKDXBQNHTFW-ZYBUKWEQSA-N
MW1961.51 g/mol
LogP20.59
Rot. Bonds47

About [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate

[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (PubChem CID 172930141) has the molecular formula C104H117N7O19S6 and a molecular weight of 1961.51 g/mol. Its IUPAC name is [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.

Molecular Properties

Compound Name[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
PubChem CID172930141
Molecular FormulaC104H117N7O19S6
Molecular Weight1961.51 g/mol
Exact Mass1959.67
IUPAC Name[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2)c(C(=O)c2ccccc2)c1)N1CCOCC1.CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2CS)cc1.CCCCOC/C(=N\OC(=O)c1ccco1)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1
InChIInChI=1S/C39H37N3O7S2.C33H44N2O5S3.C32H36N2O7S/c1-39(2,42-20-22-48-23-21-42)37(46)29-15-18-33(31(25-29)35(44)27-9-4-3-5-10-27)51-30-16-13-28(14-17-30)36(45)32(11-6-7-19-40-26-43)41-49-38(47)34-12-8-24-50-34;1-4-5-6-7-10-30(36)40-34-28(9-8-21-41)31(37)24-11-14-27(15-12-24)43-29-16-13-25(22-26(29)23-42)32(38)33(2,3)35-17-19-39-20-18-35;1-4-5-18-39-22-27(33-41-31(37)28-7-6-19-40-28)29(35)23-8-12-25(13-9-23)42-26-14-10-24(11-15-26)30(36)32(2,3)34-16-20-38-21-17-34/h3-5,8-10,12-18,24-25H,6-7,11,19-23H2,1-2H3;11-16,22,41-42H,4-10,17-21,23H2,1-3H3;6-15,19H,4-5,16-18,20-22H2,1-3H3/b41-32+;34-28+;33-27+
InChIKeyRTOHKDXBQNHTFW-ZYBUKWEQSA-N
XLogP20.59
TPSA324.68 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001961.51
LogP ≤ 520.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate with MolForge

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Related Compounds

[(E)-[1-[9,9-diethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-3-yl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate
CID 162463552
[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463671
[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463486
[(E)-[4-(dimethylamino)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-oxobutan-2-ylidene]amino] nitroformate;[(E)-[2-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-(furan-2-yl)-2-oxoethylidene]amino] 6-chlorohexanoate;[(E)-[2-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethylidene]amino] acetate;[(Z)-[2-[4-(N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
CID 172919781
(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid
CID 162463612
[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
CID 162463792
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463529
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 172984573
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The IUPAC name of [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (CID 172930141) is [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.
What is the SMILES notation for [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The canonical SMILES for [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate is CC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2)c(C(=O)c2ccccc2)c1)N1CCOCC1.CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2CS)cc1.CCCCOC/C(=N\OC(=O)c1ccco1)C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.
What is the InChIKey of [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The InChIKey is RTOHKDXBQNHTFW-ZYBUKWEQSA-N. The full InChI is InChI=1S/C39H37N3O7S2.C33H44N2O5S3.C32H36N2O7S/c1-39(2,42-20-22-48-23-21-42)37(46)29-15-18-33(31(25-29)35(44)27-9-4-3-5-10-27)51-30-16-13-28(14-17-30)36(45)32(11-6-7-19-40-26-43)41-49-38(47)34-12-8-24-50-34;1-4-5-6-7-10-30(36)40-34-28(9-8-21-41)31(37)24-11-14-27(15-12-24)43-29-16-13-25(22-26(29)23-42)32(38)33(2,3)35-17-19-39-20-18-35;1-4-5-18-39-22-27(33-41-31(37)28-7-6-19-40-28)29(35)23-8-12-25(13-9-23)42-26-14-10-24(11-15-26)30(36)32(2,3)34-16-20-38-21-17-34/h3-5,8-10,12-18,24-25H,6-7,11,19-23H2,1-2H3;11-16,22,41-42H,4-10,17-21,23H2,1-3H3;6-15,19H,4-5,16-18,20-22H2,1-3H3/b41-32+;34-28+;33-27+.
What are the key properties of [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate has a molecular weight of 1961.51 g/mol, XLogP of 20.59, 47 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate is sourced from PubChem (CID 172930141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).