3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

C35H32ClN3O6S — CID 19310114

IUPAC3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(C(=O)O)ccc3Cl)c2)cc1
InChIInChI=1S/C35H32ClN3O6S/c1-3-31(34(42)38-29-20-24(35(43)44)15-18-28(29)36)46-27-12-8-11-25(21-27)37-33(41)30(39-32(40)23-9-6-5-7-10-23)19-22-13-16-26(17-14-22)45-4-2/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-19+
InChIKeyZEJNFDFDDZEGTA-NDZAJKAJSA-N
MW658.18 g/mol
LogP7.36
Rot. Bonds13

About 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid

3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (PubChem CID 19310114) has the molecular formula C35H32ClN3O6S and a molecular weight of 658.18 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
PubChem CID19310114
Molecular FormulaC35H32ClN3O6S
Molecular Weight658.18 g/mol
Exact Mass657.17
IUPAC Name3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(C(=O)O)ccc3Cl)c2)cc1
InChIInChI=1S/C35H32ClN3O6S/c1-3-31(34(42)38-29-20-24(35(43)44)15-18-28(29)36)46-27-12-8-11-25(21-27)37-33(41)30(39-32(40)23-9-6-5-7-10-23)19-22-13-16-26(17-14-22)45-4-2/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-19+
InChIKeyZEJNFDFDDZEGTA-NDZAJKAJSA-N
XLogP7.36
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.18
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305794
3-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305506
3-[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19314434
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310096
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312666
N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309943
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19309981
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310650
3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19306370
3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
CID 19309034
butyl 4-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19310128

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid (CID 19310114) is 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3cc(C(=O)O)ccc3Cl)c2)cc1.
What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
The InChIKey is ZEJNFDFDDZEGTA-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H32ClN3O6S/c1-3-31(34(42)38-29-20-24(35(43)44)15-18-28(29)36)46-27-12-8-11-25(21-27)37-33(41)30(39-32(40)23-9-6-5-7-10-23)19-22-13-16-26(17-14-22)45-4-2/h5-21,31H,3-4H2,1-2H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b30-19+.
What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid?
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid has a molecular weight of 658.18 g/mol, XLogP of 7.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 19310114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).