2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid

C10H12N2O3S — CID 78312896

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C2CCCCC2=N1
InChIInChI=1S/C10H12N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h6H,1-5H2,(H,13,14)
InChIKeyXSIPHZDJQKSFTM-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.33
Rot. Bonds2

About 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid

2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid (PubChem CID 78312896) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid
PubChem CID78312896
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSC1=NC(=O)C2CCCCC2=N1
InChIInChI=1S/C10H12N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h6H,1-5H2,(H,13,14)
InChIKeyXSIPHZDJQKSFTM-UHFFFAOYSA-N
XLogP1.33
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid (CID 78312896) is 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid is O=C(O)CSC1=NC(=O)C2CCCCC2=N1.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid?
The InChIKey is XSIPHZDJQKSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid?
2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid has a molecular weight of 240.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 78312896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).