(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

C17H20N2O2S — CID 7064776

IUPAC(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCOc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H20N2O2S/c1-17(2)8-11-14(12(20)9-17)15(19-16(22)18-11)10-6-4-5-7-13(10)21-3/h4-7,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyRHKOURQYSNZCGE-HNNXBMFYSA-N
MW316.43 g/mol
LogP2.86
Rot. Bonds2

About (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 7064776) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID7064776
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCOc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H20N2O2S/c1-17(2)8-11-14(12(20)9-17)15(19-16(22)18-11)10-6-4-5-7-13(10)21-3/h4-7,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyRHKOURQYSNZCGE-HNNXBMFYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
6-(2-bromo-4,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 17062520
4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 85296277
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 10754643
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 2997035
4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529470
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 7064776) is (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is COc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is RHKOURQYSNZCGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2)8-11-14(12(20)9-17)15(19-16(22)18-11)10-6-4-5-7-13(10)21-3/h4-7,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 316.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 7064776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).