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

C16H18N2O2S — CID 2225381

IUPACN-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1csc2ccccc12
InChIInChI=1S/C16H18N2O2S/c19-15-7-3-9-18(15)10-4-8-17-16(20)13-11-21-14-6-2-1-5-12(13)14/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)
InChIKeyWEPCCUSOYSSMIH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.64
Rot. Bonds5

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

N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide (PubChem CID 2225381) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide
PubChem CID2225381
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1csc2ccccc12
InChIInChI=1S/C16H18N2O2S/c19-15-7-3-9-18(15)10-4-8-17-16(20)13-11-21-14-6-2-1-5-12(13)14/h1-2,5-6,11H,3-4,7-10H2,(H,17,20)
InChIKeyWEPCCUSOYSSMIH-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide (CID 2225381) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide is O=C(NCCCN1CCCC1=O)c1csc2ccccc12.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide?
The InChIKey is WEPCCUSOYSSMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-15-7-3-9-18(15)10-4-8-17-16(20)13-11-21-14-6-2-1-5-12(13)14/h1-2,5-6,11H,3-4,7-10H2,(H,17,20).
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide?
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2225381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).