(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone

C14H19NOS — CID 21034513

IUPAC(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
SMILESCc1sc2c(c1C(=O)N1CCCC1)CCCC2
InChIInChI=1S/C14H19NOS/c1-10-13(14(16)15-8-4-5-9-15)11-6-2-3-7-12(11)17-10/h2-9H2,1H3
InChIKeyRGUWHAIGDGMKRK-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.17
Rot. Bonds1

About (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone

(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 21034513) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID21034513
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
SMILESCc1sc2c(c1C(=O)N1CCCC1)CCCC2
InChIInChI=1S/C14H19NOS/c1-10-13(14(16)15-8-4-5-9-15)11-6-2-3-7-12(11)17-10/h2-9H2,1H3
InChIKeyRGUWHAIGDGMKRK-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone (CID 21034513) is (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone is Cc1sc2c(c1C(=O)N1CCCC1)CCCC2.
What is the InChIKey of (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is RGUWHAIGDGMKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-13(14(16)15-8-4-5-9-15)11-6-2-3-7-12(11)17-10/h2-9H2,1H3.
What are the key properties of (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone?
(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 249.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 21034513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).