methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate

C12H16N2O2S — CID 2948432

IUPACmethyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c2c(n1)CCCC2
InChIInChI=1S/C12H16N2O2S/c1-8-9-5-3-4-6-10(9)14-12(13-8)17-7-11(15)16-2/h3-7H2,1-2H3
InChIKeyHMTHAMMAJRBADT-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate

methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate (PubChem CID 2948432) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
PubChem CID2948432
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c2c(n1)CCCC2
InChIInChI=1S/C12H16N2O2S/c1-8-9-5-3-4-6-10(9)14-12(13-8)17-7-11(15)16-2/h3-7H2,1-2H3
InChIKeyHMTHAMMAJRBADT-UHFFFAOYSA-N
XLogP1.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate (CID 2948432) is methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(C)c2c(n1)CCCC2.
What is the InChIKey of methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate?
The InChIKey is HMTHAMMAJRBADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-9-5-3-4-6-10(9)14-12(13-8)17-7-11(15)16-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate?
methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate has a molecular weight of 252.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2948432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).