methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate

C15H16N2O4S — CID 2976315

IUPACmethyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C15H16N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,22)
InChIKeyFRXVSOQFDPMKKM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 2976315) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID2976315
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C15H16N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,22)
InChIKeyFRXVSOQFDPMKKM-UHFFFAOYSA-N
XLogP2.02
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

3-(2-Methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 2546211
Methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
CID 2741290
N-isopropyl-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 4175631
Dimethyl 2-[(1-piperidinylcarbonothioyl)amino]terephthalate
CID 1832317
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925
Dimethyl 2-{[(4-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005274
Dimethyl 2-({[benzyl(ethyl)amino]carbonothioyl}amino)terephthalate
CID 12005369
Dimethyl 2-{[(dipropylamino)carbonothioyl]amino}terephthalate
CID 12005372
Dimethyl 2-{[(3-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005402
Dimethyl 2-({[ethyl(2-hydroxyethyl)amino]carbonothioyl}amino)terephthalate
CID 12005424
methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 866393
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4124906

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 2976315) is methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is FRXVSOQFDPMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,22).
What are the key properties of methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 2976315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).