5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

C34H30ClN3O7S — CID 21385860

IUPAC5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2)c1
InChIInChI=1S/C34H30ClN3O7S/c1-20(31(39)37-24-11-15-28(35)27(19-24)34(42)43)46-26-13-9-23(10-14-26)36-33(41)29(38-32(40)21-7-5-4-6-8-21)18-22-17-25(44-2)12-16-30(22)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b29-18-
InChIKeyWBTPYFPLVMNZBF-MIXAMLLLSA-N
MW660.15 g/mol
LogP6.58
Rot. Bonds12

About 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 21385860) has the molecular formula C34H30ClN3O7S and a molecular weight of 660.15 g/mol. Its IUPAC name is 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID21385860
Molecular FormulaC34H30ClN3O7S
Molecular Weight660.15 g/mol
Exact Mass659.15
IUPAC Name5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2)c1
InChIInChI=1S/C34H30ClN3O7S/c1-20(31(39)37-24-11-15-28(35)27(19-24)34(42)43)46-26-13-9-23(10-14-26)36-33(41)29(38-32(40)21-7-5-4-6-8-21)18-22-17-25(44-2)12-16-30(22)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b29-18-
InChIKeyWBTPYFPLVMNZBF-MIXAMLLLSA-N
XLogP6.58
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.15
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385858
N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385819
N-[(Z)-3-[4-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385607
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307907
5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19314001
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385859
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307959
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 22186808
N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385611
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307920

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 21385860) is 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2)c1.
What is the InChIKey of 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is WBTPYFPLVMNZBF-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H30ClN3O7S/c1-20(31(39)37-24-11-15-28(35)27(19-24)34(42)43)46-26-13-9-23(10-14-26)36-33(41)29(38-32(40)21-7-5-4-6-8-21)18-22-17-25(44-2)12-16-30(22)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b29-18-.
What are the key properties of 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 660.15 g/mol, XLogP of 6.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 21385860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).