4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C33H29N3O6S — CID 22186670

IUPAC4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H29N3O6S/c1-21(30(37)34-25-14-12-23(13-15-25)33(40)41)43-27-18-16-26(17-19-27)35-32(39)28(20-24-10-6-7-11-29(24)42-2)36-31(38)22-8-4-3-5-9-22/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-20-
InChIKeyNBILKPKFZLHECH-RRAHZORUSA-N
MW595.68 g/mol
LogP5.92
Rot. Bonds11

About 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22186670) has the molecular formula C33H29N3O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID22186670
Molecular FormulaC33H29N3O6S
Molecular Weight595.68 g/mol
Exact Mass595.18
IUPAC Name4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H29N3O6S/c1-21(30(37)34-25-14-12-23(13-15-25)33(40)41)43-27-18-16-26(17-19-27)35-32(39)28(20-24-10-6-7-11-29(24)42-2)36-31(38)22-8-4-3-5-9-22/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-20-
InChIKeyNBILKPKFZLHECH-RRAHZORUSA-N
XLogP5.92
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 22186645
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186667
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186676
3-[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22187091
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714244
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309055
N-[(Z)-1-(2-fluorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187494
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
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189592
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187079

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 22186670) is 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is NBILKPKFZLHECH-RRAHZORUSA-N. The full InChI is InChI=1S/C33H29N3O6S/c1-21(30(37)34-25-14-12-23(13-15-25)33(40)41)43-27-18-16-26(17-19-27)35-32(39)28(20-24-10-6-7-11-29(24)42-2)36-31(38)22-8-4-3-5-9-22/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b28-20-.
What are the key properties of 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 595.68 g/mol, XLogP of 5.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22186670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).