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

C19H18ClN3OS — CID 4141567

IUPAC4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2ccccc2nc1Cl
InChIInChI=1S/C19H18ClN3OS/c1-19(2)8-13-15(14(24)9-19)16(23-18(25)22-13)11-7-10-5-3-4-6-12(10)21-17(11)20/h3-7,16H,8-9H2,1-2H3,(H2,22,23,25)
InChIKeyDUABSZKPJVNSKU-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.05
Rot. Bonds1

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

4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 4141567) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID4141567
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2ccccc2nc1Cl
InChIInChI=1S/C19H18ClN3OS/c1-19(2)8-13-15(14(24)9-19)16(23-18(25)22-13)11-7-10-5-3-4-6-12(10)21-17(11)20/h3-7,16H,8-9H2,1-2H3,(H2,22,23,25)
InChIKeyDUABSZKPJVNSKU-UHFFFAOYSA-N
XLogP4.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 4141567) is 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2ccccc2nc1Cl.
What is the InChIKey of 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is DUABSZKPJVNSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-19(2)8-13-15(14(24)9-19)16(23-18(25)22-13)11-7-10-5-3-4-6-12(10)21-17(11)20/h3-7,16H,8-9H2,1-2H3,(H2,22,23,25).
What are the key properties of 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 371.89 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 4141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).