2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid

C16H16N2O2S — CID 698725

IUPAC2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c19-14(20)10-21-16-12-8-4-5-9-13(12)17-15(18-16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyJCINOIXFFHAMFR-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.20
Rot. Bonds4

About 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid

2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid (PubChem CID 698725) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid
PubChem CID698725
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c19-14(20)10-21-16-12-8-4-5-9-13(12)17-15(18-16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyJCINOIXFFHAMFR-UHFFFAOYSA-N
XLogP3.20
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic 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-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid (CID 698725) is 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2.
What is the InChIKey of 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid?
The InChIKey is JCINOIXFFHAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-14(20)10-21-16-12-8-4-5-9-13(12)17-15(18-16)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20).
What are the key properties of 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid?
2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 698725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).