3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one

C17H22N2OS — CID 9299993

IUPAC3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one
SMILESO=C1c2ccccc2NC2(CCSCC2)N1C1CCCC1
InChIInChI=1S/C17H22N2OS/c20-16-14-7-3-4-8-15(14)18-17(9-11-21-12-10-17)19(16)13-5-1-2-6-13/h3-4,7-8,13,18H,1-2,5-6,9-12H2
InChIKeyHCQRRXZGDQSKJP-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.72
Rot. Bonds1

About 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one

3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one (PubChem CID 9299993) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one.

Molecular Properties

Compound Name3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one
PubChem CID9299993
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one
SMILESO=C1c2ccccc2NC2(CCSCC2)N1C1CCCC1
InChIInChI=1S/C17H22N2OS/c20-16-14-7-3-4-8-15(14)18-17(9-11-21-12-10-17)19(16)13-5-1-2-6-13/h3-4,7-8,13,18H,1-2,5-6,9-12H2
InChIKeyHCQRRXZGDQSKJP-UHFFFAOYSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one?
The IUPAC name of 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one (CID 9299993) is 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one.
What is the SMILES notation for 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one?
The canonical SMILES for 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one is O=C1c2ccccc2NC2(CCSCC2)N1C1CCCC1.
What is the InChIKey of 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one?
The InChIKey is HCQRRXZGDQSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-16-14-7-3-4-8-15(14)18-17(9-11-21-12-10-17)19(16)13-5-1-2-6-13/h3-4,7-8,13,18H,1-2,5-6,9-12H2.
What are the key properties of 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one?
3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one has a molecular weight of 302.44 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylspiro[1H-quinazoline-2,4'-thiane]-4-one is sourced from PubChem (CID 9299993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).