(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C22H28N2O2S — CID 92585837

IUPAC(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1
InChIInChI=1S/C22H28N2O2S/c1-3-17(4-2)20(25)24-11-10-22(15-24,21(23)26)13-16-5-7-18(8-6-16)19-9-12-27-14-19/h5-9,12,14,17H,3-4,10-11,13,15H2,1-2H3,(H2,23,26)/t22-/m1/s1
InChIKeyCQQSNDYEZKQJQE-JOCHJYFZSA-N
MW384.55 g/mol
LogP4.10
Rot. Bonds7

About (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92585837) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92585837
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1
InChIInChI=1S/C22H28N2O2S/c1-3-17(4-2)20(25)24-11-10-22(15-24,21(23)26)13-16-5-7-18(8-6-16)19-9-12-27-14-19/h5-9,12,14,17H,3-4,10-11,13,15H2,1-2H3,(H2,23,26)/t22-/m1/s1
InChIKeyCQQSNDYEZKQJQE-JOCHJYFZSA-N
XLogP4.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584958
(3R)-N-methyl-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584962
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231630
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605129
(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586217
(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 95848779
(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605173
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585889
(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579734
1-(bicyclo[4.1.0]heptane-7-carbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231587
(3R)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579957
(3S)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579956

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92585837) is (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1.
What is the InChIKey of (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is CQQSNDYEZKQJQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-3-17(4-2)20(25)24-11-10-22(15-24,21(23)26)13-16-5-7-18(8-6-16)19-9-12-27-14-19/h5-9,12,14,17H,3-4,10-11,13,15H2,1-2H3,(H2,23,26)/t22-/m1/s1.
What are the key properties of (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92585837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).