methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

C20H18N4O4S — CID 112771251

IUPACmethyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cnn(C)c3)nc2c1
InChIInChI=1S/C20H18N4O4S/c1-23-10-13(9-21-23)12-29-20-22-17-8-14(19(26)27-2)5-6-16(17)18(25)24(20)11-15-4-3-7-28-15/h3-10H,11-12H2,1-2H3
InChIKeyXWPDLWPBGRFHPP-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 112771251) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID112771251
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namemethyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cnn(C)c3)nc2c1
InChIInChI=1S/C20H18N4O4S/c1-23-10-13(9-21-23)12-29-20-22-17-8-14(19(26)27-2)5-6-16(17)18(25)24(20)11-15-4-3-7-28-15/h3-10H,11-12H2,1-2H3
InChIKeyXWPDLWPBGRFHPP-UHFFFAOYSA-N
XLogP2.85
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-(furan-2-ylmethyl)-2-(2-methylpropylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 7848917
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
methyl 2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 55322200
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 7848890
methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 47004184
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
CID 126479056
methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 42902907
4-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26962068
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 112771251) is methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCc3cnn(C)c3)nc2c1.
What is the InChIKey of methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is XWPDLWPBGRFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-23-10-13(9-21-23)12-29-20-22-17-8-14(19(26)27-2)5-6-16(17)18(25)24(20)11-15-4-3-7-28-15/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 112771251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).