N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide

C13H14N2OS — CID 79688085

IUPACN-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(N[C@H]1CCNC1)c1csc2ccccc12
InChIInChI=1S/C13H14N2OS/c16-13(15-9-5-6-14-7-9)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9,14H,5-7H2,(H,15,16)/t9-/m0/s1
InChIKeyJAYXRIBALJDFOS-VIFPVBQESA-N
MW246.34 g/mol
LogP1.99
Rot. Bonds2

About N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide

N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide (PubChem CID 79688085) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
PubChem CID79688085
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC NameN-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(N[C@H]1CCNC1)c1csc2ccccc12
InChIInChI=1S/C13H14N2OS/c16-13(15-9-5-6-14-7-9)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9,14H,5-7H2,(H,15,16)/t9-/m0/s1
InChIKeyJAYXRIBALJDFOS-VIFPVBQESA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-piperidin-3-yl-1-benzothiophene-3-carboxamide;hydrochloride
CID 119426966
N-(1-methylpiperidin-4-yl)-1-benzothiophene-3-carboxamide
CID 25236399
N-(3-aminocyclopentyl)-1-benzothiophene-3-carboxamide
CID 115272862
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
N-(3,3-dimethylcyclopentyl)-1-benzothiophene-3-carboxamide
CID 114550457
N-pyrrolidin-3-ylquinoline-4-carboxamide
CID 81478788
2-oxo-N-[(3S)-pyrrolidin-3-yl]-1H-quinoline-4-carboxamide
CID 79687976
2-phenyl-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide
CID 119453994
2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79688478
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
4-methyl-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 79808924
2-methylsulfonyl-N-pyrrolidin-3-ylbenzamide
CID 119450814

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide (CID 79688085) is N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide is O=C(N[C@H]1CCNC1)c1csc2ccccc12.
What is the InChIKey of N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is JAYXRIBALJDFOS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2OS/c16-13(15-9-5-6-14-7-9)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9,14H,5-7H2,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide?
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 246.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79688085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).