methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

C21H19N5O5S — CID 23904981

IUPACmethyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)n3nc(N)cc3C)nc2c1
InChIInChI=1S/C21H19N5O5S/c1-12-8-17(22)24-26(12)18(27)11-32-21-23-16-9-13(20(29)30-2)5-6-15(16)19(28)25(21)10-14-4-3-7-31-14/h3-9H,10-11H2,1-2H3,(H2,22,24)
InChIKeyBNQQQFLAMTYKSW-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 23904981) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID23904981
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Namemethyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)n3nc(N)cc3C)nc2c1
InChIInChI=1S/C21H19N5O5S/c1-12-8-17(22)24-26(12)18(27)11-32-21-23-16-9-13(20(29)30-2)5-6-15(16)19(28)25(21)10-14-4-3-7-31-14/h3-9H,10-11H2,1-2H3,(H2,22,24)
InChIKeyBNQQQFLAMTYKSW-UHFFFAOYSA-N
XLogP2.34
TPSA135.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (CID 23904981) is methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)n3nc(N)cc3C)nc2c1.
What is the InChIKey of methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is BNQQQFLAMTYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-12-8-17(22)24-26(12)18(27)11-32-21-23-16-9-13(20(29)30-2)5-6-15(16)19(28)25(21)10-14-4-3-7-31-14/h3-9H,10-11H2,1-2H3,(H2,22,24).
What are the key properties of methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 23904981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).