(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

C18H18N2OS — CID 52513236

IUPAC(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H]2c2ccc[nH]2)sc2ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-13-6-2-3-9-16(13)22-17(12)18(21)20-11-5-8-15(20)14-7-4-10-19-14/h2-4,6-7,9-10,15,19H,5,8,11H2,1H3/t15-/m1/s1
InChIKeyOJZCSBIJXKRWDW-OAHLLOKOSA-N
MW310.42 g/mol
LogP4.52
Rot. Bonds2

About (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 52513236) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID52513236
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H]2c2ccc[nH]2)sc2ccccc12
InChIInChI=1S/C18H18N2OS/c1-12-13-6-2-3-9-16(13)22-17(12)18(21)20-11-5-8-15(20)14-7-4-10-19-14/h2-4,6-7,9-10,15,19H,5,8,11H2,1H3/t15-/m1/s1
InChIKeyOJZCSBIJXKRWDW-OAHLLOKOSA-N
XLogP4.52
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24670295
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
(2-methoxyphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 110873124
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
(2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 94773926
(4-fluoro-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 115745671
(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 65309796
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 60948438
(3-bromophenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (CID 52513236) is (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CCC[C@@H]2c2ccc[nH]2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OJZCSBIJXKRWDW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-13-6-2-3-9-16(13)22-17(12)18(21)20-11-5-8-15(20)14-7-4-10-19-14/h2-4,6-7,9-10,15,19H,5,8,11H2,1H3/t15-/m1/s1.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 52513236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).