4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one

C16H18N2O2S — CID 91363042

IUPAC4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(=S)NC2c2ccccc2O)C1
InChIInChI=1S/C16H18N2O2S/c1-16(2)7-10-13(12(20)8-16)14(18-15(21)17-10)9-5-3-4-6-11(9)19/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyMYXNVLIUFUDZBU-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.77
Rot. Bonds1

About 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one

4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 91363042) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
PubChem CID91363042
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(=S)NC2c2ccccc2O)C1
InChIInChI=1S/C16H18N2O2S/c1-16(2)7-10-13(12(20)8-16)14(18-15(21)17-10)9-5-3-4-6-11(9)19/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyMYXNVLIUFUDZBU-UHFFFAOYSA-N
XLogP2.77
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one with MolForge

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Related Compounds

4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
CID 90915823
(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6955252
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
ethyl 2-(2-aminoethoxymethyl)-4-(2-hydroxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91271313
4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one
CID 91930524
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
CID 91930501
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(10S)-10-(4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6969516
3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 6970655

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one (CID 91363042) is 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one is CC1(C)CC(=O)C2C(=NC(=S)NC2c2ccccc2O)C1.
What is the InChIKey of 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is MYXNVLIUFUDZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(2)7-10-13(12(20)8-16)14(18-15(21)17-10)9-5-3-4-6-11(9)19/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one?
4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 302.40 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 91363042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).