[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C17H16N4O4S — CID 71929898

IUPAC[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cnn(C)c2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H16N4O4S/c1-9-13-15(19-12-4-3-5-21(12)16(13)23)26-14(9)17(24)25-8-11(22)10-6-18-20(2)7-10/h6-7H,3-5,8H2,1-2H3
InChIKeyAGFSMMGVFGDYRE-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.49
Rot. Bonds4

About [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 71929898) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID71929898
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cnn(C)c2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H16N4O4S/c1-9-13-15(19-12-4-3-5-21(12)16(13)23)26-14(9)17(24)25-8-11(22)10-6-18-20(2)7-10/h6-7H,3-5,8H2,1-2H3
InChIKeyAGFSMMGVFGDYRE-UHFFFAOYSA-N
XLogP1.49
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583633
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583899
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 55378631
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583893
(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 18288773
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 8537250
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583616
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9076517
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583590
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583713
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9076488
[2-(4-cyanoanilino)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583880

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 71929898) is [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)c2cnn(C)c2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is AGFSMMGVFGDYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-13-15(19-12-4-3-5-21(12)16(13)23)26-14(9)17(24)25-8-11(22)10-6-18-20(2)7-10/h6-7H,3-5,8H2,1-2H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 71929898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).