(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate

C16H15ClN2O2S — CID 1474906

IUPAC(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3ccc(Cl)cc3)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-5-3-2-4-12(13)14(19-16)21-15(20)10-6-8-11(17)9-7-10/h6-9H,2-5H2,1H3
InChIKeyNKIFDMPZNHYANO-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.95
Rot. Bonds3

About (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate (PubChem CID 1474906) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate
PubChem CID1474906
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3ccc(Cl)cc3)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-5-3-2-4-12(13)14(19-16)21-15(20)10-6-8-11(17)9-7-10/h6-9H,2-5H2,1H3
InChIKeyNKIFDMPZNHYANO-UHFFFAOYSA-N
XLogP3.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate?
The IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate (CID 1474906) is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate?
The canonical SMILES for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate is CSc1nc2c(c(OC(=O)c3ccc(Cl)cc3)n1)CCCC2.
What is the InChIKey of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate?
The InChIKey is NKIFDMPZNHYANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-22-16-18-13-5-3-2-4-12(13)14(19-16)21-15(20)10-6-8-11(17)9-7-10/h6-9H,2-5H2,1H3.
What are the key properties of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate?
(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate has a molecular weight of 334.83 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 4-chlorobenzoate is sourced from PubChem (CID 1474906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).