ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C37H29Cl2N3O5S2 — CID 19050745

IUPACethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C37H29Cl2N3O5S2/c1-2-47-37(46)33-29(23-10-5-3-6-11-23)21-49-36(33)42-32(43)22-48-28-15-9-14-27(20-28)40-35(45)31(18-25-16-17-26(38)19-30(25)39)41-34(44)24-12-7-4-8-13-24/h3-21H,2,22H2,1H3,(H,40,45)(H,41,44)(H,42,43)/b31-18+
InChIKeyXAGOYSRTRWMANV-FDAWAROLSA-N
MW730.70 g/mol
LogP9.04
Rot. Bonds12

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19050745) has the molecular formula C37H29Cl2N3O5S2 and a molecular weight of 730.70 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID19050745
Molecular FormulaC37H29Cl2N3O5S2
Molecular Weight730.70 g/mol
Exact Mass729.09
IUPAC Nameethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C37H29Cl2N3O5S2/c1-2-47-37(46)33-29(23-10-5-3-6-11-23)21-49-36(33)42-32(43)22-48-28-15-9-14-27(20-28)40-35(45)31(18-25-16-17-26(38)19-30(25)39)41-34(44)24-12-7-4-8-13-24/h3-21H,2,22H2,1H3,(H,40,45)(H,41,44)(H,42,43)/b31-18+
InChIKeyXAGOYSRTRWMANV-FDAWAROLSA-N
XLogP9.04
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19050744
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
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
ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18909421
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
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306840
N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306831
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19302453
ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19053583
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19050745) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is XAGOYSRTRWMANV-FDAWAROLSA-N. The full InChI is InChI=1S/C37H29Cl2N3O5S2/c1-2-47-37(46)33-29(23-10-5-3-6-11-23)21-49-36(33)42-32(43)22-48-28-15-9-14-27(20-28)40-35(45)31(18-25-16-17-26(38)19-30(25)39)41-34(44)24-12-7-4-8-13-24/h3-21H,2,22H2,1H3,(H,40,45)(H,41,44)(H,42,43)/b31-18+.
What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 730.70 g/mol, XLogP of 9.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19050745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).