3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide

C13H10ClFN2O2S — CID 72892525

IUPAC3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCNC1=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H10ClFN2O2S/c14-10-9-6(15)2-1-3-8(9)20-11(10)13(19)17-7-4-5-16-12(7)18/h1-3,7H,4-5H2,(H,16,18)(H,17,19)
InChIKeyLQDNMQBJYGUVNR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.31
Rot. Bonds2

About 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 72892525) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID72892525
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCNC1=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H10ClFN2O2S/c14-10-9-6(15)2-1-3-8(9)20-11(10)13(19)17-7-4-5-16-12(7)18/h1-3,7H,4-5H2,(H,16,18)(H,17,19)
InChIKeyLQDNMQBJYGUVNR-UHFFFAOYSA-N
XLogP2.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide (CID 72892525) is 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide is O=C(NC1CCNC1=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LQDNMQBJYGUVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-10-9-6(15)2-1-3-8(9)20-11(10)13(19)17-7-4-5-16-12(7)18/h1-3,7H,4-5H2,(H,16,18)(H,17,19).
What are the key properties of 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 312.75 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 72892525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).