5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide

C23H21ClFN3O3S — CID 55952439

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C23H21ClFN3O3S/c1-14-11-20(27-22(29)18-6-5-15(25)12-19(18)24)32-21(14)23(30)26-16-3-2-4-17(13-16)28-7-9-31-10-8-28/h2-6,11-13H,7-10H2,1H3,(H,26,30)(H,27,29)
InChIKeyGTBFDEPDBOIHIP-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.19
Rot. Bonds5

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide (PubChem CID 55952439) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide
PubChem CID55952439
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1cccc(N2CCOCC2)c1
InChIInChI=1S/C23H21ClFN3O3S/c1-14-11-20(27-22(29)18-6-5-15(25)12-19(18)24)32-21(14)23(30)26-16-3-2-4-17(13-16)28-7-9-31-10-8-28/h2-6,11-13H,7-10H2,1H3,(H,26,30)(H,27,29)
InChIKeyGTBFDEPDBOIHIP-UHFFFAOYSA-N
XLogP5.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide (CID 55952439) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1cccc(N2CCOCC2)c1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide?
The InChIKey is GTBFDEPDBOIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-14-11-20(27-22(29)18-6-5-15(25)12-19(18)24)32-21(14)23(30)26-16-3-2-4-17(13-16)28-7-9-31-10-8-28/h2-6,11-13H,7-10H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 55952439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).