ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C20H18N2O4S — CID 66579063

IUPACethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(23)18-15-12-27(24,25)17-11-7-5-9-14(17)19(15)22(21-18)16-10-6-4-8-13(16)2/h4-11H,3,12H2,1-2H3
InChIKeyUIGVIKNHUVGHAA-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.31
Rot. Bonds3

About ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66579063) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66579063
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(23)18-15-12-27(24,25)17-11-7-5-9-14(17)19(15)22(21-18)16-10-6-4-8-13(16)2/h4-11H,3,12H2,1-2H3
InChIKeyUIGVIKNHUVGHAA-UHFFFAOYSA-N
XLogP3.31
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66579063) is ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is UIGVIKNHUVGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-20(23)18-15-12-27(24,25)17-11-7-5-9-14(17)19(15)22(21-18)16-10-6-4-8-13(16)2/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66579063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).