(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

C22H16IN3OS — CID 108857244

IUPAC(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H16IN3OS/c23-17-10-12-18(13-11-17)25-15-16(14-24)22(27)26-20-8-4-5-9-21(20)28-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)/b16-15-
InChIKeyFUPBSJNUXNIDCH-NXVVXOECSA-N
MW497.36 g/mol
LogP5.90
Rot. Bonds6

About (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857244) has the molecular formula C22H16IN3OS and a molecular weight of 497.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857244
Molecular FormulaC22H16IN3OS
Molecular Weight497.36 g/mol
Exact Mass497.01
IUPAC Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H16IN3OS/c23-17-10-12-18(13-11-17)25-15-16(14-24)22(27)26-20-8-4-5-9-21(20)28-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)/b16-15-
InChIKeyFUPBSJNUXNIDCH-NXVVXOECSA-N
XLogP5.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108857108

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857244) is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is FUPBSJNUXNIDCH-NXVVXOECSA-N. The full InChI is InChI=1S/C22H16IN3OS/c23-17-10-12-18(13-11-17)25-15-16(14-24)22(27)26-20-8-4-5-9-21(20)28-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)/b16-15-.
What are the key properties of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 497.36 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).