5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide

C20H23ClFN3O3S — CID 55729606

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1sc(NC(=O)c2ccc(F)cc2Cl)cc1C
InChIInChI=1S/C20H23ClFN3O3S/c1-5-25(10-16(26)23-11(2)3)20(28)18-12(4)8-17(29-18)24-19(27)14-7-6-13(22)9-15(14)21/h6-9,11H,5,10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyYLEPDCPTZSSSLJ-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.09
Rot. Bonds7

About 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (PubChem CID 55729606) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
PubChem CID55729606
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1sc(NC(=O)c2ccc(F)cc2Cl)cc1C
InChIInChI=1S/C20H23ClFN3O3S/c1-5-25(10-16(26)23-11(2)3)20(28)18-12(4)8-17(29-18)24-19(27)14-7-6-13(22)9-15(14)21/h6-9,11H,5,10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyYLEPDCPTZSSSLJ-UHFFFAOYSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide (CID 55729606) is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is CCN(CC(=O)NC(C)C)C(=O)c1sc(NC(=O)c2ccc(F)cc2Cl)cc1C.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is YLEPDCPTZSSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-5-25(10-16(26)23-11(2)3)20(28)18-12(4)8-17(29-18)24-19(27)14-7-6-13(22)9-15(14)21/h6-9,11H,5,10H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55729606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).