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

C19H18ClN3OS — CID 2322293

IUPAC(4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)C=C2NC(=S)N[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)C1
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/h3-8,15-16H,9H2,1-2H3,(H2,22,23,25)/t15-,16-/m0/s1
InChIKeyUXNYXVCLWUZEAY-HOTGVXAUSA-N
MW371.89 g/mol
LogP3.91
Rot. Bonds1

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

(4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one (PubChem CID 2322293) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one
PubChem CID2322293
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name(4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)C=C2NC(=S)N[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)C1
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/h3-8,15-16H,9H2,1-2H3,(H2,22,23,25)/t15-,16-/m0/s1
InChIKeyUXNYXVCLWUZEAY-HOTGVXAUSA-N
XLogP3.91
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 ≤ 53.91
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 (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one (CID 2322293) is (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one is CC1(C)C=C2NC(=S)N[C@@H](c3cc4ccccc4nc3Cl)[C@@H]2C(=O)C1.
What is the InChIKey of (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one?
The InChIKey is UXNYXVCLWUZEAY-HOTGVXAUSA-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/h3-8,15-16H,9H2,1-2H3,(H2,22,23,25)/t15-,16-/m0/s1.
What are the key properties of (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one?
(4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one has a molecular weight of 371.89 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4-(2-chloroquinolin-3-yl)-7,7-dimethyl-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 2322293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).