1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone

C17H17N3OS — CID 124990304

IUPAC1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cnc([C@@H]2CCN(C(=O)c3cc4ccccc4s3)C2)[nH]1
InChIInChI=1S/C17H17N3OS/c1-11-9-18-16(19-11)13-6-7-20(10-13)17(21)15-8-12-4-2-3-5-14(12)22-15/h2-5,8-9,13H,6-7,10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyPAWNAJBNUQSDQJ-CYBMUJFWSA-N
MW311.41 g/mol
LogP3.56
Rot. Bonds2

About 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone

1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124990304) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124990304
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cnc([C@@H]2CCN(C(=O)c3cc4ccccc4s3)C2)[nH]1
InChIInChI=1S/C17H17N3OS/c1-11-9-18-16(19-11)13-6-7-20(10-13)17(21)15-8-12-4-2-3-5-14(12)22-15/h2-5,8-9,13H,6-7,10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyPAWNAJBNUQSDQJ-CYBMUJFWSA-N
XLogP3.56
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone (CID 124990304) is 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1cnc([C@@H]2CCN(C(=O)c3cc4ccccc4s3)C2)[nH]1.
What is the InChIKey of 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PAWNAJBNUQSDQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-11-9-18-16(19-11)13-6-7-20(10-13)17(21)15-8-12-4-2-3-5-14(12)22-15/h2-5,8-9,13H,6-7,10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 311.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124990304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).