(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide

C15H10ClFN2OS — CID 7969625

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFN2OS/c1-9-4-5-21-14(9)6-10(8-18)15(20)19-11-2-3-13(17)12(16)7-11/h2-7H,1H3,(H,19,20)/b10-6+
InChIKeyADBQSUXPZGKRBK-UXBLZVDNSA-N
MW320.78 g/mol
LogP4.39
Rot. Bonds3

About (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 7969625) has the molecular formula C15H10ClFN2OS and a molecular weight of 320.78 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID7969625
Molecular FormulaC15H10ClFN2OS
Molecular Weight320.78 g/mol
Exact Mass320.02
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10ClFN2OS/c1-9-4-5-21-14(9)6-10(8-18)15(20)19-11-2-3-13(17)12(16)7-11/h2-7H,1H3,(H,19,20)/b10-6+
InChIKeyADBQSUXPZGKRBK-UXBLZVDNSA-N
XLogP4.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.39
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)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857958
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 7969625) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is ADBQSUXPZGKRBK-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H10ClFN2OS/c1-9-4-5-21-14(9)6-10(8-18)15(20)19-11-2-3-13(17)12(16)7-11/h2-7H,1H3,(H,19,20)/b10-6+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 320.78 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 7969625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).