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

C24H24N2O3S — CID 92601068

IUPAC(3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1C(=O)N1CC[C@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1
InChIInChI=1S/C24H24N2O3S/c1-29-20-9-3-2-8-19(20)22(27)26-12-11-24(16-26,23(25)28)15-17-6-4-7-18(14-17)21-10-5-13-30-21/h2-10,13-14H,11-12,15-16H2,1H3,(H2,25,28)/t24-/m1/s1
InChIKeyUUCBZCZWSRDWRG-XMMPIXPASA-N
MW420.53 g/mol
LogP3.98
Rot. Bonds6

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

(3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92601068) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92601068
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1C(=O)N1CC[C@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1
InChIInChI=1S/C24H24N2O3S/c1-29-20-9-3-2-8-19(20)22(27)26-12-11-24(16-26,23(25)28)15-17-6-4-7-18(14-17)21-10-5-13-30-21/h2-10,13-14H,11-12,15-16H2,1H3,(H2,25,28)/t24-/m1/s1
InChIKeyUUCBZCZWSRDWRG-XMMPIXPASA-N
XLogP3.98
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231664
(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92569695
1-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232283
1-(2-methoxybenzoyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982891
1-(2-methoxybenzoyl)-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230966
(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586379
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92569685
(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583406
(3R)-1-(cyclobutanecarbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569662
1-(2-methoxybenzoyl)-3-[(2-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232048
1-(2-phenoxyacetyl)-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231275
(3R)-1-(2-pyridin-3-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569670

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92601068) is (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is COc1ccccc1C(=O)N1CC[C@](Cc2cccc(-c3cccs3)c2)(C(N)=O)C1.
What is the InChIKey of (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is UUCBZCZWSRDWRG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-29-20-9-3-2-8-19(20)22(27)26-12-11-24(16-26,23(25)28)15-17-6-4-7-18(14-17)21-10-5-13-30-21/h2-10,13-14H,11-12,15-16H2,1H3,(H2,25,28)/t24-/m1/s1.
What are the key properties of (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).