(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide

C17H21ClN2OS — CID 34415077

IUPAC(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C17H21ClN2OS/c1-2-9-19-17(21)13-7-5-10-20(13)11-15-16(18)12-6-3-4-8-14(12)22-15/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyRVPUOFAINKVUCZ-ZDUSSCGKSA-N
MW336.89 g/mol
LogP4.05
Rot. Bonds5

About (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide

(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 34415077) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID34415077
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C17H21ClN2OS/c1-2-9-19-17(21)13-7-5-10-20(13)11-15-16(18)12-6-3-4-8-14(12)22-15/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyRVPUOFAINKVUCZ-ZDUSSCGKSA-N
XLogP4.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-N-propylacetamide
CID 18124346
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
1-benzyl-N-[(1-propylpyrrol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 102563188
N-benzyl-1-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 102502878
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide (CID 34415077) is (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1CCCN1Cc1sc2ccccc2c1Cl.
What is the InChIKey of (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is RVPUOFAINKVUCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-2-9-19-17(21)13-7-5-10-20(13)11-15-16(18)12-6-3-4-8-14(12)22-15/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide?
(2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 336.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 34415077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).