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

C13H18N2O2S — CID 81423913

IUPAC2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCSCc1nc(C)c2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H18N2O2S/c1-3-18-7-12-14-8(2)10-6-9(13(16)17)4-5-11(10)15-12/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUDIWIHLNWRGTLD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.23
Rot. Bonds4

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

2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423913) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423913
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCSCc1nc(C)c2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H18N2O2S/c1-3-18-7-12-14-8(2)10-6-9(13(16)17)4-5-11(10)15-12/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyUDIWIHLNWRGTLD-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423913) is 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is CCSCc1nc(C)c2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is UDIWIHLNWRGTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-18-7-12-14-8(2)10-6-9(13(16)17)4-5-11(10)15-12/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).