4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

C14H13N2O4S- — CID 6937768

IUPAC4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(=O)n(C[C@H]3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C14H14N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,15,21)(H,18,19)/p-1/t9-/m1/s1
InChIKeyYDMDOYQKAGFQND-SECBINFHSA-M
MW305.33 g/mol
LogP0.60
Rot. Bonds3

About 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 6937768) has the molecular formula C14H13N2O4S- and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID6937768
Molecular FormulaC14H13N2O4S-
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(=O)n(C[C@H]3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C14H14N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,15,21)(H,18,19)/p-1/t9-/m1/s1
InChIKeyYDMDOYQKAGFQND-SECBINFHSA-M
XLogP0.60
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3502182
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 27519494
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 43659817

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 6937768) is 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is O=C([O-])c1ccc2c(=O)n(C[C@H]3CCCO3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is YDMDOYQKAGFQND-SECBINFHSA-M. The full InChI is InChI=1S/C14H14N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,15,21)(H,18,19)/p-1/t9-/m1/s1.
What are the key properties of 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 6937768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).