ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C40H37N3O7S2 — CID 19051271

IUPACethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C40H37N3O7S2/c1-5-50-40(47)36-32(26-16-14-25(2)15-17-26)23-52-39(36)43-35(44)24-51-31-13-9-12-29(22-31)41-38(46)33(42-37(45)27-10-7-6-8-11-27)21-28-20-30(48-3)18-19-34(28)49-4/h6-23H,5,24H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/b33-21+
InChIKeyNXRHVQPTZUZSDA-QNKGDIEWSA-N
MW735.88 g/mol
LogP8.06
Rot. Bonds14

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19051271) has the molecular formula C40H37N3O7S2 and a molecular weight of 735.88 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19051271
Molecular FormulaC40H37N3O7S2
Molecular Weight735.88 g/mol
Exact Mass735.21
IUPAC Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C40H37N3O7S2/c1-5-50-40(47)36-32(26-16-14-25(2)15-17-26)23-52-39(36)43-35(44)24-51-31-13-9-12-29(22-31)41-38(46)33(42-37(45)27-10-7-6-8-11-27)21-28-20-30(48-3)18-19-34(28)49-4/h6-23H,5,24H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/b33-21+
InChIKeyNXRHVQPTZUZSDA-QNKGDIEWSA-N
XLogP8.06
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051139
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19054702
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051303
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19050745
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19050874
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052590
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051700
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307991
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19051271) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is NXRHVQPTZUZSDA-QNKGDIEWSA-N. The full InChI is InChI=1S/C40H37N3O7S2/c1-5-50-40(47)36-32(26-16-14-25(2)15-17-26)23-52-39(36)43-35(44)24-51-31-13-9-12-29(22-31)41-38(46)33(42-37(45)27-10-7-6-8-11-27)21-28-20-30(48-3)18-19-34(28)49-4/h6-23H,5,24H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/b33-21+.
What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 735.88 g/mol, XLogP of 8.06, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).