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

C25H18ClF2N3O2S — CID 5012682

IUPAC4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide
SMILESCc1cc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C(=O)Nc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C25H18ClF2N3O2S/c1-13-12-18(10-11-19(13)26)31-25-20(24(33)30-17-8-6-16(28)7-9-17)21(29)23(34-25)22(32)14-2-4-15(27)5-3-14/h2-12,31H,29H2,1H3,(H,30,33)
InChIKeyYKLHKXURLMYSQP-UHFFFAOYSA-N
MW497.95 g/mol
LogP6.80
Rot. Bonds6

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

4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide (PubChem CID 5012682) has the molecular formula C25H18ClF2N3O2S and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide
PubChem CID5012682
Molecular FormulaC25H18ClF2N3O2S
Molecular Weight497.95 g/mol
Exact Mass497.08
IUPAC Name4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide
SMILESCc1cc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C(=O)Nc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C25H18ClF2N3O2S/c1-13-12-18(10-11-19(13)26)31-25-20(24(33)30-17-8-6-16(28)7-9-17)21(29)23(34-25)22(32)14-2-4-15(27)5-3-14/h2-12,31H,29H2,1H3,(H,30,33)
InChIKeyYKLHKXURLMYSQP-UHFFFAOYSA-N
XLogP6.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide (CID 5012682) is 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide is Cc1cc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C(=O)Nc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The InChIKey is YKLHKXURLMYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N3O2S/c1-13-12-18(10-11-19(13)26)31-25-20(24(33)30-17-8-6-16(28)7-9-17)21(29)23(34-25)22(32)14-2-4-15(27)5-3-14/h2-12,31H,29H2,1H3,(H,30,33).
What are the key properties of 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide?
4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide has a molecular weight of 497.95 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chloro-3-methylanilino)-5-(4-fluorobenzoyl)-N-(4-fluorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 5012682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).