4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide

C26H22FN3O2S — CID 5059441

IUPAC4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15-7-13-19(14-8-15)29-25(32)21-22(28)24(23(31)17-9-11-18(27)12-10-17)33-26(21)30-20-6-4-3-5-16(20)2/h3-14,30H,28H2,1-2H3,(H,29,32)
InChIKeyBPKAKOZRBONWNR-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.31
Rot. Bonds6

About 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide (PubChem CID 5059441) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
PubChem CID5059441
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15-7-13-19(14-8-15)29-25(32)21-22(28)24(23(31)17-9-11-18(27)12-10-17)33-26(21)30-20-6-4-3-5-16(20)2/h3-14,30H,28H2,1-2H3,(H,29,32)
InChIKeyBPKAKOZRBONWNR-UHFFFAOYSA-N
XLogP6.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
CID 5059448
[3-amino-5-(2-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 2144816
4-amino-5-(2,4-dimethylbenzoyl)-2-(2-methoxyanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 20932234
4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide
CID 5059445
4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
CID 170995344
4-amino-5-(4-methylbenzoyl)-N-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylthiophene-3-carboxamide
CID 11677943
4-amino-5-(4-bromobenzoyl)-2-(2,4-dimethylanilino)thiophene-3-carboxamide
CID 2806398
[3-amino-5-(2,5-dimethylanilino)-4-propylsulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 16956124
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(2,4-dimethylanilino)thiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350963
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
[3-amino-5-(2,3-dimethylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 16832860

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide (CID 5059441) is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide?
The InChIKey is BPKAKOZRBONWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15-7-13-19(14-8-15)29-25(32)21-22(28)24(23(31)17-9-11-18(27)12-10-17)33-26(21)30-20-6-4-3-5-16(20)2/h3-14,30H,28H2,1-2H3,(H,29,32).
What are the key properties of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide?
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 5059441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).