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

C34H30ClN3O7S — CID 21386071

IUPAC3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1OC
InChIInChI=1S/C34H30ClN3O7S/c1-20(31(39)37-27-19-23(34(42)43)10-15-26(27)35)46-25-13-11-24(12-14-25)36-33(41)28(38-32(40)22-7-5-4-6-8-22)17-21-9-16-29(44-2)30(18-21)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b28-17-
InChIKeyOJFGQQLVPXRZTQ-QRQIAZFYSA-N
MW660.15 g/mol
LogP6.58
Rot. Bonds12

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

3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (PubChem CID 21386071) has the molecular formula C34H30ClN3O7S and a molecular weight of 660.15 g/mol. Its IUPAC name is 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
PubChem CID21386071
Molecular FormulaC34H30ClN3O7S
Molecular Weight660.15 g/mol
Exact Mass659.15
IUPAC Name3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1OC
InChIInChI=1S/C34H30ClN3O7S/c1-20(31(39)37-27-19-23(34(42)43)10-15-26(27)35)46-25-13-11-24(12-14-25)36-33(41)28(38-32(40)22-7-5-4-6-8-22)17-21-9-16-29(44-2)30(18-21)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b28-17-
InChIKeyOJFGQQLVPXRZTQ-QRQIAZFYSA-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)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386044
N-[(Z)-3-[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386019
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386042
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190422
N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386451
3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187509
N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386171
3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187929
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714075
4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22186670
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-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190434

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (CID 21386071) is 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1OC.
What is the InChIKey of 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The InChIKey is OJFGQQLVPXRZTQ-QRQIAZFYSA-N. The full InChI is InChI=1S/C34H30ClN3O7S/c1-20(31(39)37-27-19-23(34(42)43)10-15-26(27)35)46-25-13-11-24(12-14-25)36-33(41)28(38-32(40)22-7-5-4-6-8-22)17-21-9-16-29(44-2)30(18-21)45-3/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b28-17-.
What are the key properties of 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-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 3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 21386071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).