3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C17H20N2O2S — CID 110251021

IUPAC3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C17H20N2O2S/c1-10(2)17(21)19-8-7-11(9-19)14-12-5-3-4-6-13(12)22-15(14)16(18)20/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20)
InChIKeyHUWFGVHIXBLCLQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.97
Rot. Bonds3

About 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110251021) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110251021
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C17H20N2O2S/c1-10(2)17(21)19-8-7-11(9-19)14-12-5-3-4-6-13(12)22-15(14)16(18)20/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20)
InChIKeyHUWFGVHIXBLCLQ-UHFFFAOYSA-N
XLogP2.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110251021) is 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CC(C)C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1.
What is the InChIKey of 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HUWFGVHIXBLCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-10(2)17(21)19-8-7-11(9-19)14-12-5-3-4-6-13(12)22-15(14)16(18)20/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20).
What are the key properties of 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).