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

C16H17ClN2OS — CID 85296277

IUPAC4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-16(2)7-11-13(12(20)8-16)14(19-15(21)18-11)9-4-3-5-10(17)6-9/h3-6,14H,7-8H2,1-2H3,(H2,18,19,21)
InChIKeyDWCLXWZNQHNMDV-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.50
Rot. Bonds1

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

4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 85296277) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID85296277
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-16(2)7-11-13(12(20)8-16)14(19-15(21)18-11)9-4-3-5-10(17)6-9/h3-6,14H,7-8H2,1-2H3,(H2,18,19,21)
InChIKeyDWCLXWZNQHNMDV-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

prop-2-enyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989631
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776
cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105890
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 757024
2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 170908421
(6S)-3-chloro-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40511645
2-ethoxyethyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989347
[3-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate
CID 3832852

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 85296277) is 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is DWCLXWZNQHNMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-16(2)7-11-13(12(20)8-16)14(19-15(21)18-11)9-4-3-5-10(17)6-9/h3-6,14H,7-8H2,1-2H3,(H2,18,19,21).
What are the key properties of 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 320.85 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 85296277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).