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

C34H31N3O7S — CID 19307668

IUPAC3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2)c(OC)c1
InChIInChI=1S/C34H31N3O7S/c1-21(31(38)35-25-12-7-11-24(17-25)34(41)42)45-28-14-8-13-26(19-28)36-33(40)29(37-32(39)22-9-5-4-6-10-22)18-23-15-16-27(43-2)20-30(23)44-3/h4-21H,1-3H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b29-18+
InChIKeyILSWAXAVXSAUQE-RDRPBHBLSA-N
MW625.70 g/mol
LogP5.93
Rot. Bonds12

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

3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19307668) has the molecular formula C34H31N3O7S and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID19307668
Molecular FormulaC34H31N3O7S
Molecular Weight625.70 g/mol
Exact Mass625.19
IUPAC Name3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2)c(OC)c1
InChIInChI=1S/C34H31N3O7S/c1-21(31(38)35-25-12-7-11-24(17-25)34(41)42)45-28-14-8-13-26(19-28)36-33(40)29(37-32(39)22-9-5-4-6-10-22)18-23-15-16-27(43-2)20-30(23)44-3/h4-21H,1-3H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b29-18+
InChIKeyILSWAXAVXSAUQE-RDRPBHBLSA-N
XLogP5.93
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.93
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-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307615
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307617
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
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
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
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319611
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-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307626
N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
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)-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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307360

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19307668) is 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(C(=O)O)c3)c2)c(OC)c1.
What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is ILSWAXAVXSAUQE-RDRPBHBLSA-N. The full InChI is InChI=1S/C34H31N3O7S/c1-21(31(38)35-25-12-7-11-24(17-25)34(41)42)45-28-14-8-13-26(19-28)36-33(40)29(37-32(39)22-9-5-4-6-10-22)18-23-15-16-27(43-2)20-30(23)44-3/h4-21H,1-3H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b29-18+.
What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 625.70 g/mol, XLogP of 5.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19307668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).