3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

C26H32N2O2S — CID 2862949

IUPAC3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESC=CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H32N2O2S/c1-4-15-31-24-27-22-20-10-6-5-9-18(20)16-26(12-7-8-13-26)21(22)23(29)28(24)19-11-14-30-25(2,3)17-19/h4-6,9-10,19H,1,7-8,11-17H2,2-3H3
InChIKeyXBFDZKBQUQMFFI-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.69
Rot. Bonds4

About 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 2862949) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID2862949
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESC=CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C26H32N2O2S/c1-4-15-31-24-27-22-20-10-6-5-9-18(20)16-26(12-7-8-13-26)21(22)23(29)28(24)19-11-14-30-25(2,3)17-19/h4-6,9-10,19H,1,7-8,11-17H2,2-3H3
InChIKeyXBFDZKBQUQMFFI-UHFFFAOYSA-N
XLogP5.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 2862949) is 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is C=CCSc1nc2c(c(=O)n1C1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is XBFDZKBQUQMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-4-15-31-24-27-22-20-10-6-5-9-18(20)16-26(12-7-8-13-26)21(22)23(29)28(24)19-11-14-30-25(2,3)17-19/h4-6,9-10,19H,1,7-8,11-17H2,2-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 436.62 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 2862949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).