4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide

C25H20ClN3O2S — CID 4660041

IUPAC4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide
SMILESCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O2S/c1-15-7-11-19(12-8-15)29-25-20(24(31)28-18-13-9-17(26)10-14-18)21(27)23(32-25)22(30)16-5-3-2-4-6-16/h2-14,29H,27H2,1H3,(H,28,31)
InChIKeyNTSHMCIJMRDKSF-UHFFFAOYSA-N
MW461.97 g/mol
LogP6.52
Rot. Bonds6

About 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide

4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide (PubChem CID 4660041) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide
PubChem CID4660041
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide
SMILESCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O2S/c1-15-7-11-19(12-8-15)29-25-20(24(31)28-18-13-9-17(26)10-14-18)21(27)23(32-25)22(30)16-5-3-2-4-6-16/h2-14,29H,27H2,1H3,(H,28,31)
InChIKeyNTSHMCIJMRDKSF-UHFFFAOYSA-N
XLogP6.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-
CID 10411684
1-(4-Acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2101054
5-Amino-6-(4-chlorobenzoyl)-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101059
3-amino-2-N-(3-chlorophenyl)-5-(2-methylanilino)thiophene-2,4-dicarboxamide
CID 2439670
N-(4-chlorophenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119666
N-(4-chlorophenyl)-6-methyl-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
N-(3-chlorophenyl)-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119681
4-Amino-5-benzoyl-2-[(4-methylphenyl)amino]-N-(propan-2-YL)thiophene-3-carboxamide
CID 4660039
4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide
CID 5012682
5-Benzoyl-3-(benzenesulfonyl)-N2-[4-(propan-2-YL)phenyl]thiophene-2,4-diamine
CID 16033747
4-Amino-5-(4-chlorobenzoyl)-2-[(3-fluorophenyl)amino]thiophene-3-carbonitrile
CID 1511922
5-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-N-phenylthiophene-2,4-dicarboxamide
CID 138490360

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide (CID 4660041) is 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide is Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide?
The InChIKey is NTSHMCIJMRDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-15-7-11-19(12-8-15)29-25-20(24(31)28-18-13-9-17(26)10-14-18)21(27)23(32-25)22(30)16-5-3-2-4-6-16/h2-14,29H,27H2,1H3,(H,28,31).
What are the key properties of 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide?
4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-N-(4-chlorophenyl)-2-(4-methylanilino)thiophene-3-carboxamide is sourced from PubChem (CID 4660041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).