(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone

C19H18N2OS — CID 24670295

IUPAC(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2ccncc2)sc2ccccc12
InChIInChI=1S/C19H18N2OS/c1-13-15-5-2-3-7-17(15)23-18(13)19(22)21-12-4-6-16(21)14-8-10-20-11-9-14/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyGQKWHYUPLSGPLD-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.58
Rot. Bonds2

About (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone

(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 24670295) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
PubChem CID24670295
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2ccncc2)sc2ccccc12
InChIInChI=1S/C19H18N2OS/c1-13-15-5-2-3-7-17(15)23-18(13)19(22)21-12-4-6-16(21)14-8-10-20-11-9-14/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyGQKWHYUPLSGPLD-UHFFFAOYSA-N
XLogP4.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 52513236
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 47065787
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
(3-amino-2-methylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 43575481
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764339
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
(2-amino-6-methylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 43575482
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035571
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 136551647

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone (CID 24670295) is (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone is Cc1c(C(=O)N2CCCC2c2ccncc2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is GQKWHYUPLSGPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-15-5-2-3-7-17(15)23-18(13)19(22)21-12-4-6-16(21)14-8-10-20-11-9-14/h2-3,5,7-11,16H,4,6,12H2,1H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 322.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 24670295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).