1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid

C13H12N2O2S — CID 127041545

IUPAC1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ncnc3ccccc23)CCC1
InChIInChI=1S/C13H12N2O2S/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyVCCMVYAZLPVESS-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.73
Rot. Bonds3

About 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid

1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 127041545) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid
PubChem CID127041545
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ncnc3ccccc23)CCC1
InChIInChI=1S/C13H12N2O2S/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKeyVCCMVYAZLPVESS-UHFFFAOYSA-N
XLogP2.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806
4-Benzylthioquinazoline
CID 248346
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
N-(3-hydroxypropyl)-2-(quinazolin-4-ylsulfanyl)acetamide
CID 2141449
1-(Pyrrolidin-1-yl)-2-(quinazolin-4-ylthio)ethanone
CID 4551247
2-Quinazolin-4-ylsulfanylacetonitrile
CID 2608007
4-Phenylsulfanylquinazoline
CID 242571
(Quinazolin-4-ylsulfanyl)-acetic acid
CID 736089
4-Ethylsulfanyl-6-fluoroquinazoline
CID 44428810
3-(Quinazolin-4-ylthio)propanoic acid
CID 723893
3-Methyl-2-quinazolin-4-ylsulfanylbutanoic acid
CID 3672897
4-Butylsulfanylquinazoline
CID 248338

Frequently Asked Questions

What is the IUPAC name of 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid (CID 127041545) is 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ncnc3ccccc23)CCC1.
What is the InChIKey of 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is VCCMVYAZLPVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-12(17)13(6-3-7-13)18-11-9-4-1-2-5-10(9)14-8-15-11/h1-2,4-5,8H,3,6-7H2,(H,16,17).
What are the key properties of 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid?
1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 127041545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).