2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C15H22N2O2S — CID 81423978

IUPAC2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCC(C)SCc1nc(C)c2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C15H22N2O2S/c1-4-9(2)20-8-14-16-10(3)12-7-11(15(18)19)5-6-13(12)17-14/h9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyOGBKRJCAJUKGGB-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.01
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423978) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423978
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCC(C)SCc1nc(C)c2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C15H22N2O2S/c1-4-9(2)20-8-14-16-10(3)12-7-11(15(18)19)5-6-13(12)17-14/h9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyOGBKRJCAJUKGGB-UHFFFAOYSA-N
XLogP3.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423978) is 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is CCC(C)SCc1nc(C)c2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is OGBKRJCAJUKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-9(2)20-8-14-16-10(3)12-7-11(15(18)19)5-6-13(12)17-14/h9,11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 294.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).