4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid

C14H14N2O3S — CID 63869104

IUPAC4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(SC2CCOCC2)c2ccccc2n1
InChIInChI=1S/C14H14N2O3S/c17-14(18)12-15-11-4-2-1-3-10(11)13(16-12)20-9-5-7-19-8-6-9/h1-4,9H,5-8H2,(H,17,18)
InChIKeyGUJZNJOIOGHSHC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.60
Rot. Bonds3

About 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid

4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid (PubChem CID 63869104) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid
PubChem CID63869104
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(SC2CCOCC2)c2ccccc2n1
InChIInChI=1S/C14H14N2O3S/c17-14(18)12-15-11-4-2-1-3-10(11)13(16-12)20-9-5-7-19-8-6-9/h1-4,9H,5-8H2,(H,17,18)
InChIKeyGUJZNJOIOGHSHC-UHFFFAOYSA-N
XLogP2.60
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid?
The IUPAC name of 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid (CID 63869104) is 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid is O=C(O)c1nc(SC2CCOCC2)c2ccccc2n1.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid?
The InChIKey is GUJZNJOIOGHSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-14(18)12-15-11-4-2-1-3-10(11)13(16-12)20-9-5-7-19-8-6-9/h1-4,9H,5-8H2,(H,17,18).
What are the key properties of 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid?
4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)quinazoline-2-carboxylic acid is sourced from PubChem (CID 63869104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).