2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid

C10H8N2O3S — CID 135409719

IUPAC2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
InChIKeyMVJSWCZVASBMCH-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.10
Rot. Bonds3

About 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid

2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid (PubChem CID 135409719) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
PubChem CID135409719
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
InChIKeyMVJSWCZVASBMCH-UHFFFAOYSA-N
XLogP1.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-3,4-dihydroquinazolin-4-one
CID 135403814
3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid
CID 135449434
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
Ethyl 2-[3-(2-methylpropyl)-4-oxo-3-hydroquinazolin-2-ylthio]acetate
CID 856662
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-(3-Ethyl-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 2865023

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid (CID 135409719) is 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid?
The InChIKey is MVJSWCZVASBMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15).
What are the key properties of 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid?
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid has a molecular weight of 236.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135409719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).