[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C15H16N2O3S — CID 99581043

IUPAC[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESC[C@H]1C[C@@H]1COC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C15H16N2O3S/c1-8-5-10(8)7-20-14(19)9-3-4-11-12(6-9)16-15(21)17(2)13(11)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,21)/t8-,10+/m0/s1
InChIKeyBNKLUFSZPHPSBQ-WCBMZHEXSA-N
MW304.37 g/mol
LogP2.41
Rot. Bonds3

About [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 99581043) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID99581043
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESC[C@H]1C[C@@H]1COC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C15H16N2O3S/c1-8-5-10(8)7-20-14(19)9-3-4-11-12(6-9)16-15(21)17(2)13(11)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,21)/t8-,10+/m0/s1
InChIKeyBNKLUFSZPHPSBQ-WCBMZHEXSA-N
XLogP2.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 52537498
3-ethyl-N-[[(1S,2S)-2-methylcyclopropyl]methyl]-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99811606
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 20813308
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51264700
3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99833535
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 99581043) is [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is C[C@H]1C[C@@H]1COC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is BNKLUFSZPHPSBQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-8-5-10(8)7-20-14(19)9-3-4-11-12(6-9)16-15(21)17(2)13(11)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,21)/t8-,10+/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 99581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).