1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C17H19NOS — CID 50747300

IUPAC1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C17H19NOS/c1-13-4-6-15(7-5-13)16-3-2-9-18(16)17(19)11-14-8-10-20-12-14/h4-8,10,12,16H,2-3,9,11H2,1H3
InChIKeyDCNNTZQZVIGKER-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.96
Rot. Bonds3

About 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 50747300) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID50747300
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C17H19NOS/c1-13-4-6-15(7-5-13)16-3-2-9-18(16)17(19)11-14-8-10-20-12-14/h4-8,10,12,16H,2-3,9,11H2,1H3
InChIKeyDCNNTZQZVIGKER-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 50747300) is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is Cc1ccc(C2CCCN2C(=O)Cc2ccsc2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is DCNNTZQZVIGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-13-4-6-15(7-5-13)16-3-2-9-18(16)17(19)11-14-8-10-20-12-14/h4-8,10,12,16H,2-3,9,11H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 285.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 50747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).