2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C18H23N3OS — CID 1442380

IUPAC2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C18H23N3OS/c1-18(2,3)17-19-14-9-5-4-8-13(14)16(20-17)23-12-15(22)21-10-6-7-11-21/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyAFXLTRBJIXCTSL-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.64
Rot. Bonds3

About 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 1442380) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID1442380
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C18H23N3OS/c1-18(2,3)17-19-14-9-5-4-8-13(14)16(20-17)23-12-15(22)21-10-6-7-11-21/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyAFXLTRBJIXCTSL-UHFFFAOYSA-N
XLogP3.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone 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 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 1442380) is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is CC(C)(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1.
What is the InChIKey of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is AFXLTRBJIXCTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-18(2,3)17-19-14-9-5-4-8-13(14)16(20-17)23-12-15(22)21-10-6-7-11-21/h4-5,8-9H,6-7,10-12H2,1-3H3.
What are the key properties of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 329.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1442380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).