3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C21H22N2OS — CID 56556195

IUPAC3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)sc2ccccc12
InChIInChI=1S/C21H22N2OS/c1-14-11-12-23(13-14)17-9-7-16(8-10-17)22-21(24)20-15(2)18-5-3-4-6-19(18)25-20/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCQWFLBQIXFNSJZ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.31
Rot. Bonds3

About 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 56556195) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID56556195
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)sc2ccccc12
InChIInChI=1S/C21H22N2OS/c1-14-11-12-23(13-14)17-9-7-16(8-10-17)22-21(24)20-15(2)18-5-3-4-6-19(18)25-20/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCQWFLBQIXFNSJZ-UHFFFAOYSA-N
XLogP5.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 155400941
3-methyl-N-(5-morpholin-4-yl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 134053278
2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 56556375
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
2-(2-methyl-1H-indol-3-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxoacetamide
CID 56557702
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55996331
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
2,3-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 60600795

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 56556195) is 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CQWFLBQIXFNSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-14-11-12-23(13-14)17-9-7-16(8-10-17)22-21(24)20-15(2)18-5-3-4-6-19(18)25-20/h3-10,14H,11-13H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56556195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).