(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide

C16H17ClN2OS — CID 92500015

IUPAC(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-7-13(12(17)10-11)18-16(20)19-8-2-4-14(19)15-5-3-9-21-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyMSDDLTAJRLYOFC-AWEZNQCLSA-N
MW320.85 g/mol
LogP5.08
Rot. Bonds2

About (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 92500015) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID92500015
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-6-7-13(12(17)10-11)18-16(20)19-8-2-4-14(19)15-5-3-9-21-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyMSDDLTAJRLYOFC-AWEZNQCLSA-N
XLogP5.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503100
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
N-(2-chloro-4-methylphenyl)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 47001152
N-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586894
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165
(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658824
N-(1H-indol-4-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 56825846
(2R)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500032

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 92500015) is (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)c(Cl)c1.
What is the InChIKey of (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is MSDDLTAJRLYOFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-6-7-13(12(17)10-11)18-16(20)19-8-2-4-14(19)15-5-3-9-21-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 320.85 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 92500015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).