2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C16H19N3OS — CID 652846

IUPAC2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C16H19N3OS/c1-2-14-17-13-8-4-3-7-12(13)16(18-14)21-11-15(20)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyUTXQHIDSYXQIGY-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.91
Rot. Bonds4

About 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 652846) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID652846
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C16H19N3OS/c1-2-14-17-13-8-4-3-7-12(13)16(18-14)21-11-15(20)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyUTXQHIDSYXQIGY-UHFFFAOYSA-N
XLogP2.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 652846) is 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is CCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1.
What is the InChIKey of 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is UTXQHIDSYXQIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-14-17-13-8-4-3-7-12(13)16(18-14)21-11-15(20)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 652846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).