N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide

C21H24N2O3S — CID 55965328

IUPACN-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-15-10-8-14(9-11-15)22-20(24)18-6-4-12-23(18)21(25)17-13-27-19-7-3-2-5-16(17)19/h8-11,13,18H,2-7,12H2,1H3,(H,22,24)
InChIKeyKTKPEINOIIRIEW-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.88
Rot. Bonds4

About N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide

N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55965328) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55965328
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-15-10-8-14(9-11-15)22-20(24)18-6-4-12-23(18)21(25)17-13-27-19-7-3-2-5-16(17)19/h8-11,13,18H,2-7,12H2,1H3,(H,22,24)
InChIKeyKTKPEINOIIRIEW-UHFFFAOYSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-N-cyclohexyl-2-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468740
N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
CID 55965831
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide (CID 55965328) is N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is KTKPEINOIIRIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-26-15-10-8-14(9-11-15)22-20(24)18-6-4-12-23(18)21(25)17-13-27-19-7-3-2-5-16(17)19/h8-11,13,18H,2-7,12H2,1H3,(H,22,24).
What are the key properties of N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide?
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55965328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).