(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide

C29H30N4O3S — CID 42524206

IUPAC(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide
SMILESCCOc1ccc(N/C(SCC(=O)N[C@@H](C)c2ccccc2)=C(/C#N)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-36-24-16-14-23(15-17-24)32-29(25(18-30)28(35)33-26-13-9-8-10-20(26)2)37-19-27(34)31-21(3)22-11-6-5-7-12-22/h5-17,21,32H,4,19H2,1-3H3,(H,31,34)(H,33,35)/b29-25+/t21-/m0/s1
InChIKeyYGPKDALKECZGDE-PDKRQQHWSA-N
MW514.65 g/mol
LogP5.79
Rot. Bonds11

About (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide

(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide (PubChem CID 42524206) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide
PubChem CID42524206
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide
SMILESCCOc1ccc(N/C(SCC(=O)N[C@@H](C)c2ccccc2)=C(/C#N)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-36-24-16-14-23(15-17-24)32-29(25(18-30)28(35)33-26-13-9-8-10-20(26)2)37-19-27(34)31-21(3)22-11-6-5-7-12-22/h5-17,21,32H,4,19H2,1-3H3,(H,31,34)(H,33,35)/b29-25+/t21-/m0/s1
InChIKeyYGPKDALKECZGDE-PDKRQQHWSA-N
XLogP5.79
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 28954114
N-(4-ethoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]-2-sulfanylideneacetamide
CID 7375064
N-(4-ethoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898537
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
N-(4-ethoxyphenyl)-3-oxo-4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2H-quinoxaline-1-carboxamide
CID 95075252
N-(4-ethoxyphenyl)-N'-(2-propan-2-ylphenyl)oxamide
CID 108500462
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
N-(4-ethoxyphenyl)-3,3-diphenylpropanamide
CID 836173
N'-(4-ethoxyphenyl)-N-[(2R)-2-phenylpropyl]oxamide
CID 40977164
3-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842146

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide (CID 42524206) is (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide is CCOc1ccc(N/C(SCC(=O)N[C@@H](C)c2ccccc2)=C(/C#N)C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide?
The InChIKey is YGPKDALKECZGDE-PDKRQQHWSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-4-36-24-16-14-23(15-17-24)32-29(25(18-30)28(35)33-26-13-9-8-10-20(26)2)37-19-27(34)31-21(3)22-11-6-5-7-12-22/h5-17,21,32H,4,19H2,1-3H3,(H,31,34)(H,33,35)/b29-25+/t21-/m0/s1.
What are the key properties of (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide?
(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide has a molecular weight of 514.65 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide is sourced from PubChem (CID 42524206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).