3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide

C16H17ClN2O2S — CID 2225463

IUPAC3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O2S/c17-14-11-5-1-2-6-12(11)22-15(14)16(21)18-8-4-10-19-9-3-7-13(19)20/h1-2,5-6H,3-4,7-10H2,(H,18,21)
InChIKeyQUBQPBGSTVDMGS-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.30
Rot. Bonds5

About 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 2225463) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID2225463
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O2S/c17-14-11-5-1-2-6-12(11)22-15(14)16(21)18-8-4-10-19-9-3-7-13(19)20/h1-2,5-6H,3-4,7-10H2,(H,18,21)
InChIKeyQUBQPBGSTVDMGS-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2853923
3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
(S)-(3-chlorobenzo[b]thiophen-2-yl)(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44411921
3-chloro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 678100
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
CID 874448
3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 1080680

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide (CID 2225463) is 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCN1CCCC1=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QUBQPBGSTVDMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-14-11-5-1-2-6-12(11)22-15(14)16(21)18-8-4-10-19-9-3-7-13(19)20/h1-2,5-6H,3-4,7-10H2,(H,18,21).
What are the key properties of 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 336.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2225463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).