(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C17H20N2O3S — CID 94171528

IUPAC(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCC[C@H]2c2cccs2)cc1O
InChIInChI=1S/C17H20N2O3S/c1-22-15-7-6-12(10-14(15)20)11-18-17(21)19-8-2-4-13(19)16-5-3-9-23-16/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyWDHCKTSLNRJIFW-ZDUSSCGKSA-N
MW332.43 g/mol
LogP3.51
Rot. Bonds4

About (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 94171528) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID94171528
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCC[C@H]2c2cccs2)cc1O
InChIInChI=1S/C17H20N2O3S/c1-22-15-7-6-12(10-14(15)20)11-18-17(21)19-8-2-4-13(19)16-5-3-9-23-16/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyWDHCKTSLNRJIFW-ZDUSSCGKSA-N
XLogP3.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2R)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500032
(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51959608
(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 52766431
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
(2R)-N-(3-methoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503190
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-ylmorpholine-4-carboxamide
CID 97068224
(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012952
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 94171528) is (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is COc1ccc(CNC(=O)N2CCC[C@H]2c2cccs2)cc1O.
What is the InChIKey of (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is WDHCKTSLNRJIFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-15-7-6-12(10-14(15)20)11-18-17(21)19-8-2-4-13(19)16-5-3-9-23-16/h3,5-7,9-10,13,20H,2,4,8,11H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 94171528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).