5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C21H18ClFN2O2S2 — CID 55728531

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C21H18ClFN2O2S2/c1-12-9-18(24-20(26)16-7-4-13(23)10-17(16)22)29-19(12)21(27)25(14-5-6-14)11-15-3-2-8-28-15/h2-4,7-10,14H,5-6,11H2,1H3,(H,24,26)
InChIKeyXTEYDRRXVSGXLT-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.97
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 55728531) has the molecular formula C21H18ClFN2O2S2 and a molecular weight of 448.97 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID55728531
Molecular FormulaC21H18ClFN2O2S2
Molecular Weight448.97 g/mol
Exact Mass448.05
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C21H18ClFN2O2S2/c1-12-9-18(24-20(26)16-7-4-13(23)10-17(16)22)29-19(12)21(27)25(14-5-6-14)11-15-3-2-8-28-15/h2-4,7-10,14H,5-6,11H2,1H3,(H,24,26)
InChIKeyXTEYDRRXVSGXLT-UHFFFAOYSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-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 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 55728531) is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XTEYDRRXVSGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S2/c1-12-9-18(24-20(26)16-7-4-13(23)10-17(16)22)29-19(12)21(27)25(14-5-6-14)11-15-3-2-8-28-15/h2-4,7-10,14H,5-6,11H2,1H3,(H,24,26).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 55728531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).