(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide

C20H12F2N2OS — CID 9252394

IUPAC(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2)s1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H12F2N2OS/c21-15-6-8-18(17(22)11-15)24-20(25)14(12-23)10-16-7-9-19(26-16)13-4-2-1-3-5-13/h1-11H,(H,24,25)/b14-10+
InChIKeyPWCSVQPOXHCECJ-GXDHUFHOSA-N
MW366.39 g/mol
LogP5.24
Rot. Bonds4

About (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (PubChem CID 9252394) has the molecular formula C20H12F2N2OS and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
PubChem CID9252394
Molecular FormulaC20H12F2N2OS
Molecular Weight366.39 g/mol
Exact Mass366.06
IUPAC Name(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2)s1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H12F2N2OS/c21-15-6-8-18(17(22)11-15)24-20(25)14(12-23)10-16-7-9-19(26-16)13-4-2-1-3-5-13/h1-11H,(H,24,25)/b14-10+
InChIKeyPWCSVQPOXHCECJ-GXDHUFHOSA-N
XLogP5.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 24604491
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 30832000
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(E)-2-cyano-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7515380

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (CID 9252394) is (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(-c2ccccc2)s1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The InChIKey is PWCSVQPOXHCECJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H12F2N2OS/c21-15-6-8-18(17(22)11-15)24-20(25)14(12-23)10-16-7-9-19(26-16)13-4-2-1-3-5-13/h1-11H,(H,24,25)/b14-10+.
What are the key properties of (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide has a molecular weight of 366.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9252394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).