2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C17H21N3OS — CID 646786

IUPAC2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C17H21N3OS/c1-12(2)16-18-14-8-4-3-7-13(14)17(19-16)22-11-15(21)20-9-5-6-10-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyXGIPRSUYSPWCFE-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.47
Rot. Bonds4

About 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 646786) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID646786
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIInChI=1S/C17H21N3OS/c1-12(2)16-18-14-8-4-3-7-13(14)17(19-16)22-11-15(21)20-9-5-6-10-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyXGIPRSUYSPWCFE-UHFFFAOYSA-N
XLogP3.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
2-(2-Cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 1435085
Isopropyl 2-[(2-benzylquinazolin-4-YL)sulfanyl]acetate
CID 1442567
N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
2-(2-Isopropyl-quinazolin-4-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 1442829
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
(2-Phenyl-quinazolin-4-ylsulfanyl)-acetonitrile
CID 3141919
N-Butyl-2-[(2-propylquinazolin-4-YL)sulfanyl]acetamide
CID 3221482
2-[2-(1-Adamantyl)quinazolin-4-yl]sulfanylacetamide
CID 3221498
N-(1,1-dioxothiolan-3-yl)-2-quinazolin-4-ylthioacetamide
CID 4367484
3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 646786) is 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1.
What is the InChIKey of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is XGIPRSUYSPWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12(2)16-18-14-8-4-3-7-13(14)17(19-16)22-11-15(21)20-9-5-6-10-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 646786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).