3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

C38H30ClN3O6S — CID 19309034

IUPAC3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)cc1
InChIInChI=1S/C38H30ClN3O6S/c1-48-29-18-15-24(16-19-29)21-33(42-35(43)26-11-6-3-7-12-26)36(44)40-28-13-8-14-30(23-28)49-34(25-9-4-2-5-10-25)37(45)41-32-22-27(38(46)47)17-20-31(32)39/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b33-21+
InChIKeyRLCKONUDUBDMHL-QNKGDIEWSA-N
MW692.19 g/mol
LogP7.93
Rot. Bonds12

About 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 19309034) has the molecular formula C38H30ClN3O6S and a molecular weight of 692.19 g/mol. Its IUPAC name is 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
PubChem CID19309034
Molecular FormulaC38H30ClN3O6S
Molecular Weight692.19 g/mol
Exact Mass691.15
IUPAC Name3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)cc1
InChIInChI=1S/C38H30ClN3O6S/c1-48-29-18-15-24(16-19-29)21-33(42-35(43)26-11-6-3-7-12-26)36(44)40-28-13-8-14-30(23-28)49-34(25-9-4-2-5-10-25)37(45)41-32-22-27(38(46)47)17-20-31(32)39/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b33-21+
InChIKeyRLCKONUDUBDMHL-QNKGDIEWSA-N
XLogP7.93
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.19
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 19309045
3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
CID 19311338
3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
CID 19307594
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309017
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319940
N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304985
N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304975
N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306105
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306127
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308984
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308769

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (CID 19309034) is 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?
The InChIKey is RLCKONUDUBDMHL-QNKGDIEWSA-N. The full InChI is InChI=1S/C38H30ClN3O6S/c1-48-29-18-15-24(16-19-29)21-33(42-35(43)26-11-6-3-7-12-26)36(44)40-28-13-8-14-30(23-28)49-34(25-9-4-2-5-10-25)37(45)41-32-22-27(38(46)47)17-20-31(32)39/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b33-21+.
What are the key properties of 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?
3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 692.19 g/mol, XLogP of 7.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 19309034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).