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

C35H33N3O6S — CID 19309981

IUPAC3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1
InChIInChI=1S/C35H33N3O6S/c1-4-44-28-17-14-24(15-18-28)19-31(38-33(40)25-9-6-5-7-10-25)34(41)36-27-11-8-12-29(21-27)45-23(3)32(39)37-30-20-26(35(42)43)16-13-22(30)2/h5-21,23H,4H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b31-19+
InChIKeyDCHZPAQFKRPAHP-ZCTHSVRISA-N
MW623.73 g/mol
LogP6.62
Rot. Bonds12

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

3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 19309981) has the molecular formula C35H33N3O6S and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
PubChem CID19309981
Molecular FormulaC35H33N3O6S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC Name3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1
InChIInChI=1S/C35H33N3O6S/c1-4-44-28-17-14-24(15-18-28)19-31(38-33(40)25-9-6-5-7-10-25)34(41)36-27-11-8-12-29(21-27)45-23(3)32(39)37-30-20-26(35(42)43)16-13-22(30)2/h5-21,23H,4H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b31-19+
InChIKeyDCHZPAQFKRPAHP-ZCTHSVRISA-N
XLogP6.62
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.62
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

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309926
N-[(E)-3-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320183
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]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19310114
3-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19312285
N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304781
3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 19309045
N-[(E)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309985
3-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19306525
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320186
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-[(Z)-3-[3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311982

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 19309981) is 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1.
What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The InChIKey is DCHZPAQFKRPAHP-ZCTHSVRISA-N. The full InChI is InChI=1S/C35H33N3O6S/c1-4-44-28-17-14-24(15-18-28)19-31(38-33(40)25-9-6-5-7-10-25)34(41)36-27-11-8-12-29(21-27)45-23(3)32(39)37-30-20-26(35(42)43)16-13-22(30)2/h5-21,23H,4H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/b31-19+.
What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 623.73 g/mol, XLogP of 6.62, 12 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]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 19309981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).