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

C35H32ClN3O8S — CID 19314001

IUPAC5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C35H32ClN3O8S/c1-20(32(40)37-24-13-14-27(36)26(18-24)35(43)44)48-25-12-8-11-23(17-25)38-34(42)28(39-33(41)21-9-6-5-7-10-21)15-22-16-30(46-3)31(47-4)19-29(22)45-2/h5-20H,1-4H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b28-15+
InChIKeyGORVDRQLZPZEFH-RWPZCVJISA-N
MW690.17 g/mol
LogP6.59
Rot. Bonds13

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

5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 19314001) has the molecular formula C35H32ClN3O8S and a molecular weight of 690.17 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID19314001
Molecular FormulaC35H32ClN3O8S
Molecular Weight690.17 g/mol
Exact Mass689.16
IUPAC Name5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C35H32ClN3O8S/c1-20(32(40)37-24-13-14-27(36)26(18-24)35(43)44)48-25-12-8-11-23(17-25)38-34(42)28(39-33(41)21-9-6-5-7-10-21)15-22-16-30(46-3)31(47-4)19-29(22)45-2/h5-20H,1-4H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b28-15+
InChIKeyGORVDRQLZPZEFH-RWPZCVJISA-N
XLogP6.59
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.17
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19313973
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
5-[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385860
N-[(E)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19313986
N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307093
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
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
5-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19314230
5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19315729
N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19313966
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19314158

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 19314001) is 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is GORVDRQLZPZEFH-RWPZCVJISA-N. The full InChI is InChI=1S/C35H32ClN3O8S/c1-20(32(40)37-24-13-14-27(36)26(18-24)35(43)44)48-25-12-8-11-23(17-25)38-34(42)28(39-33(41)21-9-6-5-7-10-21)15-22-16-30(46-3)31(47-4)19-29(22)45-2/h5-20H,1-4H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b28-15+.
What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 690.17 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19314001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).