methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C37H29Cl2N3O5S2 — CID 19050874

IUPACmethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C37H29Cl2N3O5S2/c1-22-14-16-23(17-15-22)28-20-49-36(33(28)37(46)47-2)42-32(43)21-48-26-11-6-10-25(18-26)40-35(45)31(19-27-29(38)12-7-13-30(27)39)41-34(44)24-8-4-3-5-9-24/h3-20H,21H2,1-2H3,(H,40,45)(H,41,44)(H,42,43)/b31-19+
InChIKeyMWFJOFRMVYVVQF-ZCTHSVRISA-N
MW730.70 g/mol
LogP8.96
Rot. Bonds11

About methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19050874) has the molecular formula C37H29Cl2N3O5S2 and a molecular weight of 730.70 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19050874
Molecular FormulaC37H29Cl2N3O5S2
Molecular Weight730.70 g/mol
Exact Mass729.09
IUPAC Namemethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C37H29Cl2N3O5S2/c1-22-14-16-23(17-15-22)28-20-49-36(33(28)37(46)47-2)42-32(43)21-48-26-11-6-10-25(18-26)40-35(45)31(19-27-29(38)12-7-13-30(27)39)41-34(44)24-8-4-3-5-9-24/h3-20H,21H2,1-2H3,(H,40,45)(H,41,44)(H,42,43)/b31-19+
InChIKeyMWFJOFRMVYVVQF-ZCTHSVRISA-N
XLogP8.96
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 58.96
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

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
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-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321899
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19050745
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
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)-1-(2,6-dichlorophenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319483
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307126
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
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321701
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322295
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is MWFJOFRMVYVVQF-ZCTHSVRISA-N. The full InChI is InChI=1S/C37H29Cl2N3O5S2/c1-22-14-16-23(17-15-22)28-20-49-36(33(28)37(46)47-2)42-32(43)21-48-26-11-6-10-25(18-26)40-35(45)31(19-27-29(38)12-7-13-30(27)39)41-34(44)24-8-4-3-5-9-24/h3-20H,21H2,1-2H3,(H,40,45)(H,41,44)(H,42,43)/b31-19+.
What are the key properties of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 730.70 g/mol, XLogP of 8.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).