(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide

C17H13N3O2S — CID 126235078

IUPAC(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1Sc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C17H13N3O2S/c18-11-13(16(21)20-17(19)22)10-12-6-4-5-9-15(12)23-14-7-2-1-3-8-14/h1-10H,(H3,19,20,21,22)/b13-10+
InChIKeyGPYFSTZYQSNLEZ-JLHYYAGUSA-N
MW323.38 g/mol
LogP2.94
Rot. Bonds4

About (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide

(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 126235078) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID126235078
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1Sc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C17H13N3O2S/c18-11-13(16(21)20-17(19)22)10-12-6-4-5-9-15(12)23-14-7-2-1-3-8-14/h1-10H,(H3,19,20,21,22)/b13-10+
InChIKeyGPYFSTZYQSNLEZ-JLHYYAGUSA-N
XLogP2.94
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131
N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 73380544
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
CID 19183471
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325

Frequently Asked Questions

What is the IUPAC name of (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide (CID 126235078) is (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C\c1ccccc1Sc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is GPYFSTZYQSNLEZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-11-13(16(21)20-17(19)22)10-12-6-4-5-9-15(12)23-14-7-2-1-3-8-14/h1-10H,(H3,19,20,21,22)/b13-10+.
What are the key properties of (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide?
(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 323.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 126235078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).