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

C16H15ClN2O2S — CID 1474909

IUPAC(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-8-3-2-7-12(13)14(19-16)21-15(20)10-5-4-6-11(17)9-10/h4-6,9H,2-3,7-8H2,1H3
InChIKeyUWHVBUYWRCUTFA-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.95
Rot. Bonds3

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

(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate (PubChem CID 1474909) 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) 3-chlorobenzoate.

Molecular Properties

Compound Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate
PubChem CID1474909
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate
SMILESCSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2
InChIInChI=1S/C16H15ClN2O2S/c1-22-16-18-13-8-3-2-7-12(13)14(19-16)21-15(20)10-5-4-6-11(17)9-10/h4-6,9H,2-3,7-8H2,1H3
InChIKeyUWHVBUYWRCUTFA-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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Related Compounds

2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 3-methylbenzenecarboxylate
CID 1474910
2,6-Dimethyl-4-pyrimidinyl 2,6-dichlorobenzenecarboxylate
CID 1476072
2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
2-[4-(3-Chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 995839
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907
[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
CID 2730051
6-Chloro-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]chromen-4-one
CID 72204104
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730803
(6-Methyl-2-propan-2-ylpyrimidin-4-yl) 4-chlorobenzoate
CID 76323190
3-[2-Methylsulfanyl-6-(2,2,2-trifluoroacetyl)oxypyrimidin-4-yl]propyl benzoate
CID 140098004
(2-Methoxy-6-methylpyrimidin-4-yl) 4-chlorobenzoate
CID 10084978

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate?
The IUPAC name of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate (CID 1474909) is (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate.
What is the SMILES notation for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate?
The canonical SMILES for (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate is CSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2.
What is the InChIKey of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate?
The InChIKey is UWHVBUYWRCUTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-22-16-18-13-8-3-2-7-12(13)14(19-16)21-15(20)10-5-4-6-11(17)9-10/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of (2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-chlorobenzoate?
(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) 3-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) 3-chlorobenzoate is sourced from PubChem (CID 1474909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).