methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

C20H20N2O6S — CID 9066337

IUPACmethyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)CCn1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O6S/c1-12-15(19(25)27-3)10-13(28-12)11-29-20-21-16-7-5-4-6-14(16)18(24)22(20)9-8-17(23)26-2/h4-7,10H,8-9,11H2,1-3H3
InChIKeyDPSCMIZADJMHML-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.94
Rot. Bonds7

About methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 9066337) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID9066337
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)CCn1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O6S/c1-12-15(19(25)27-3)10-13(28-12)11-29-20-21-16-7-5-4-6-14(16)18(24)22(20)9-8-17(23)26-2/h4-7,10H,8-9,11H2,1-3H3
InChIKeyDPSCMIZADJMHML-UHFFFAOYSA-N
XLogP2.94
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 4875951
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289
methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 112820207

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 9066337) is methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is COC(=O)CCn1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O.
What is the InChIKey of methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is DPSCMIZADJMHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-15(19(25)27-3)10-13(28-12)11-29-20-21-16-7-5-4-6-14(16)18(24)22(20)9-8-17(23)26-2/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9066337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).