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

C14H18N2O2S — CID 81423151

IUPAC4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCc1nc(C2CCCS2)nc2c1CC(C(=O)O)CC2
InChIInChI=1S/C14H18N2O2S/c1-8-10-7-9(14(17)18)4-5-11(10)16-13(15-8)12-3-2-6-19-12/h9,12H,2-7H2,1H3,(H,17,18)
InChIKeyAHCUYEOXTXXRSG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.54
Rot. Bonds2

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

4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423151) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423151
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCc1nc(C2CCCS2)nc2c1CC(C(=O)O)CC2
InChIInChI=1S/C14H18N2O2S/c1-8-10-7-9(14(17)18)4-5-11(10)16-13(15-8)12-3-2-6-19-12/h9,12H,2-7H2,1H3,(H,17,18)
InChIKeyAHCUYEOXTXXRSG-UHFFFAOYSA-N
XLogP2.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423151) is 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is Cc1nc(C2CCCS2)nc2c1CC(C(=O)O)CC2.
What is the InChIKey of 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is AHCUYEOXTXXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-8-10-7-9(14(17)18)4-5-11(10)16-13(15-8)12-3-2-6-19-12/h9,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 278.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).