(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

C14H14ClNOS — CID 692941

IUPAC(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1
InChIInChI=1S/C14H14ClNOS/c1-9-4-5-10-11(8-9)18-13(12(10)15)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRMHCJXKTXBUDSQ-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.10
Rot. Bonds1

About (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 692941) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID692941
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1
InChIInChI=1S/C14H14ClNOS/c1-9-4-5-10-11(8-9)18-13(12(10)15)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRMHCJXKTXBUDSQ-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (CID 692941) is (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is Cc1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1.
What is the InChIKey of (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is RMHCJXKTXBUDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-9-4-5-10-11(8-9)18-13(12(10)15)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
(3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 279.79 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-methyl-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 692941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).