4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C17H14ClN3OS — CID 172994219

IUPAC4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1C(c1cc3ccccc3nc1Cl)NC(=S)N2
InChIInChI=1S/C17H14ClN3OS/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23)
InChIKeyBPIJIHQKVNTLAU-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.41
Rot. Bonds1

About 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 172994219) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID172994219
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1C(c1cc3ccccc3nc1Cl)NC(=S)N2
InChIInChI=1S/C17H14ClN3OS/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23)
InChIKeyBPIJIHQKVNTLAU-UHFFFAOYSA-N
XLogP3.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.41
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)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 172994219) is 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1C(c1cc3ccccc3nc1Cl)NC(=S)N2.
What is the InChIKey of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is BPIJIHQKVNTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-16-10(8-9-4-1-2-5-11(9)19-16)15-14-12(20-17(23)21-15)6-3-7-13(14)22/h1-2,4-5,8,15H,3,6-7H2,(H2,20,21,23).
What are the key properties of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(2-chloroquinolin-3-yl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 343.84 g/mol, XLogP of 3.41, 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)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 172994219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).