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

C16H15ClN2O2S — CID 1474907

IUPAC(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-9-5-3-7-11(13)14(19-16)21-15(20)10-6-2-4-8-12(10)17/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyPTYVONWKVLLEQI-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.95
Rot. Bonds3

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

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate (PubChem CID 1474907) 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) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate
PubChem CID1474907
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-9-5-3-7-11(13)14(19-16)21-15(20)10-6-2-4-8-12(10)17/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyPTYVONWKVLLEQI-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

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate?
The IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate (CID 1474907) is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate.
What is the SMILES notation for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate?
The canonical SMILES for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate is CSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2.
What is the InChIKey of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate?
The InChIKey is PTYVONWKVLLEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-22-16-18-13-9-5-3-7-11(13)14(19-16)21-15(20)10-6-2-4-8-12(10)17/h2,4,6,8H,3,5,7,9H2,1H3.
What are the key properties of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-chlorobenzoate?
(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 2-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) 2-chlorobenzoate is sourced from PubChem (CID 1474907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).