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

C34H31N3O6S — CID 22187380

IUPAC3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)cc2)cc1
InChIInChI=1S/C34H31N3O6S/c1-3-43-27-15-10-23(11-16-27)19-30(37-32(39)24-7-5-4-6-8-24)33(40)35-26-13-17-28(18-14-26)44-21-31(38)36-29-20-25(34(41)42)12-9-22(29)2/h4-20H,3,21H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b30-19-
InChIKeyLVHSZYOJMNMTRV-FSGOGVSDSA-N
MW609.70 g/mol
LogP6.23
Rot. Bonds12

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

3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 22187380) has the molecular formula C34H31N3O6S and a molecular weight of 609.70 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
PubChem CID22187380
Molecular FormulaC34H31N3O6S
Molecular Weight609.70 g/mol
Exact Mass609.19
IUPAC Name3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)cc2)cc1
InChIInChI=1S/C34H31N3O6S/c1-3-43-27-15-10-23(11-16-27)19-30(37-32(39)24-7-5-4-6-8-24)33(40)35-26-13-17-28(18-14-26)44-21-31(38)36-29-20-25(34(41)42)12-9-22(29)2/h4-20H,3,21H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b30-19-
InChIKeyLVHSZYOJMNMTRV-FSGOGVSDSA-N
XLogP6.23
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.23
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

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3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22186750
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714437
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
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N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
3-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 19309981
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385927
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714447
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314646

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 22187380) is 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)cc2)cc1.
What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is LVHSZYOJMNMTRV-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H31N3O6S/c1-3-43-27-15-10-23(11-16-27)19-30(37-32(39)24-7-5-4-6-8-24)33(40)35-26-13-17-28(18-14-26)44-21-31(38)36-29-20-25(34(41)42)12-9-22(29)2/h4-20H,3,21H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b30-19-.
What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 609.70 g/mol, XLogP of 6.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 22187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).