2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

C17H21N3O2S — CID 2994561

IUPAC2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C17H21N3O2S/c1-18-15(21)11-23-17-19-14-10-6-5-9-13(14)16(22)20(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21)
InChIKeyPGIQUHARKOCGCD-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.74
Rot. Bonds4

About 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 2994561) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
PubChem CID2994561
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C17H21N3O2S/c1-18-15(21)11-23-17-19-14-10-6-5-9-13(14)16(22)20(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21)
InChIKeyPGIQUHARKOCGCD-UHFFFAOYSA-N
XLogP2.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (CID 2994561) is 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is CNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1.
What is the InChIKey of 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is PGIQUHARKOCGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-18-15(21)11-23-17-19-14-10-6-5-9-13(14)16(22)20(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21).
What are the key properties of 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 2994561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).