4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile

C18H12FN3OS — CID 902385

IUPAC4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C18H12FN3OS/c19-12-8-6-11(7-9-12)16(23)17-15(21)14(10-20)18(24-17)22-13-4-2-1-3-5-13/h1-9,22H,21H2
InChIKeyBVAJCTYNRNQCLZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.32
Rot. Bonds4

About 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile

4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile (PubChem CID 902385) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
PubChem CID902385
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C18H12FN3OS/c19-12-8-6-11(7-9-12)16(23)17-15(21)14(10-20)18(24-17)22-13-4-2-1-3-5-13/h1-9,22H,21H2
InChIKeyBVAJCTYNRNQCLZ-UHFFFAOYSA-N
XLogP4.32
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Related Compounds

4-Amino-2-anilino-5-benzoyl-3-thiophenecarbonitrile
CID 1479382
4-Amino-2-(4-fluoroanilino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 1086388
4-Amino-2-(4-fluoroanilino)-5-(4-methylbenzoyl)thiophene-3-carbonitrile
CID 1507591
[3-Amino-5-anilino-4-(phenylsulfonyl)-2-thienyl](phenyl)methanone
CID 1226928
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-amino-5-benzoyl-2-(4-methylanilino)-N-propan-2-ylthiophene-3-carboxamide
CID 4660039
(3-Amino-5-((2,5-difluorophenyl)amino)-4-tosylthiophen-2-yl)(4-fluorophenyl)methanone
CID 15988458
[3-Amino-4-(methanesulfonyl)-5-(2-methylanilino)thiophen-2-yl](phenyl)methanone
CID 16012485
5-(4-Fluorobenzoyl)-3-(4-methylbenzenesulfonyl)-N2-(4-methylphenyl)thiophene-2,4-diamine
CID 16028940
4-Amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile
CID 155540962
4-Amino-5-(4-chlorobenzoyl)-2-(3-fluoroanilino)thiophene-3-carbonitrile
CID 1511922

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile (CID 902385) is 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile is N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The InChIKey is BVAJCTYNRNQCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-12-8-6-11(7-9-12)16(23)17-15(21)14(10-20)18(24-17)22-13-4-2-1-3-5-13/h1-9,22H,21H2.
What are the key properties of 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-(4-fluorobenzoyl)thiophene-3-carbonitrile is sourced from PubChem (CID 902385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).