methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate

C19H16N2O5S — CID 4194905

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SC)nc2c1
InChIInChI=1S/C19H16N2O5S/c1-24-18(23)12-4-5-13-14(8-12)20-19(27-2)21(17(13)22)9-11-3-6-15-16(7-11)26-10-25-15/h3-8H,9-10H2,1-2H3
InChIKeyJVHVFLNQLWRIDV-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 4194905) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID4194905
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SC)nc2c1
InChIInChI=1S/C19H16N2O5S/c1-24-18(23)12-4-5-13-14(8-12)20-19(27-2)21(17(13)22)9-11-3-6-15-16(7-11)26-10-25-15/h3-8H,9-10H2,1-2H3
InChIKeyJVHVFLNQLWRIDV-UHFFFAOYSA-N
XLogP2.68
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
CID 92907199
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
3-(1,3-benzodioxol-5-ylmethyl)-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-phenacylsulfanylquinazolin-4-one
CID 4080739
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate (CID 4194905) is methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SC)nc2c1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is JVHVFLNQLWRIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-24-18(23)12-4-5-13-14(8-12)20-19(27-2)21(17(13)22)9-11-3-6-15-16(7-11)26-10-25-15/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 4194905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).