(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate

C17H18N2O2S — CID 1474910

IUPAC(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate
SMILESCSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2
InChIInChI=1S/C17H18N2O2S/c1-11-6-5-7-12(10-11)16(20)21-15-13-8-3-4-9-14(13)18-17(19-15)22-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyRREODOUCZKXJMJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.60
Rot. Bonds3

About (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate (PubChem CID 1474910) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate.

Molecular Properties

Compound Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate
PubChem CID1474910
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate
SMILESCSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2
InChIInChI=1S/C17H18N2O2S/c1-11-6-5-7-12(10-11)16(20)21-15-13-8-3-4-9-14(13)18-17(19-15)22-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyRREODOUCZKXJMJ-UHFFFAOYSA-N
XLogP3.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.60
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) 3-methylbenzoate?
The IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate (CID 1474910) is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate.
What is the SMILES notation for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate?
The canonical SMILES for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate is CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2.
What is the InChIKey of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate?
The InChIKey is RREODOUCZKXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-6-5-7-12(10-11)16(20)21-15-13-8-3-4-9-14(13)18-17(19-15)22-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate?
(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-methylbenzoate has a molecular weight of 314.41 g/mol, XLogP of 3.60, 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) 3-methylbenzoate is sourced from PubChem (CID 1474910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).