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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Related Compounds

3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
3-Methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 747056
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439
3-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 344385
6-Iodo-3-propyl-2,4(1H,3H)-quinazolinedione
CID 22116532
Pelanserin
CID 65435

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).