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

C16H17NOS — CID 20895577

IUPAC[2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(C2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C16H17NOS/c1-12-5-2-6-13(11-12)14-7-3-9-17(14)16(18)15-8-4-10-19-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3
InChIKeyNYEMLENHLKUFFI-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.03
Rot. Bonds2

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

[2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 20895577) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID20895577
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name[2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(C2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C16H17NOS/c1-12-5-2-6-13(11-12)14-7-3-9-17(14)16(18)15-8-4-10-19-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3
InChIKeyNYEMLENHLKUFFI-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 20895577) is [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is Cc1cccc(C2CCCN2C(=O)c2cccs2)c1.
What is the InChIKey of [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NYEMLENHLKUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-12-5-2-6-13(11-12)14-7-3-9-17(14)16(18)15-8-4-10-19-15/h2,4-6,8,10-11,14H,3,7,9H2,1H3.
What are the key properties of [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 271.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 20895577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).