N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C17H19ClN2O2S — CID 70709391

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCc2sc3ccccc3c2Cl)CC1=O
InChIInChI=1S/C17H19ClN2O2S/c1-10(2)20-9-11(7-15(20)21)17(22)19-8-14-16(18)12-5-3-4-6-13(12)23-14/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)
InChIKeyBHPFVOMSCJBCAU-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.43
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 70709391) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID70709391
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)NCc2sc3ccccc3c2Cl)CC1=O
InChIInChI=1S/C17H19ClN2O2S/c1-10(2)20-9-11(7-15(20)21)17(22)19-8-14-16(18)12-5-3-4-6-13(12)23-14/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)
InChIKeyBHPFVOMSCJBCAU-UHFFFAOYSA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
CID 42516476
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845
(3S)-N-[[2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 99845338
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131908230
(3R)-N-benzyl-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365043
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
phenyl N-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethyl]carbamate
CID 108572395
1-butan-2-yl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113182112
N-(cyclohexen-1-ylmethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 70713492
(3S)-N-[2-(4-fluorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401620

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 70709391) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)NCc2sc3ccccc3c2Cl)CC1=O.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is BHPFVOMSCJBCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-10(2)20-9-11(7-15(20)21)17(22)19-8-14-16(18)12-5-3-4-6-13(12)23-14/h3-6,10-11H,7-9H2,1-2H3,(H,19,22).
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 350.87 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 70709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).