ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C24H31N3O6S — CID 66580855

IUPACethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCN(C(=O)OC(C)(C)C)CC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C24H31N3O6S/c1-5-32-22(28)20-18-15-34(30,31)19-11-7-6-10-17(19)21(18)27(25-20)16-9-8-13-26(14-12-16)23(29)33-24(2,3)4/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeySZPDDPZYDHPJQC-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.98
Rot. Bonds3

About ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66580855) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66580855
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCN(C(=O)OC(C)(C)C)CC2)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C24H31N3O6S/c1-5-32-22(28)20-18-15-34(30,31)19-11-7-6-10-17(19)21(18)27(25-20)16-9-8-13-26(14-12-16)23(29)33-24(2,3)4/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeySZPDDPZYDHPJQC-UHFFFAOYSA-N
XLogP3.98
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66579063
ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581015
tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580869
tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580814
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66578759
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 153022947
[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66580855) is ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCN(C(=O)OC(C)(C)C)CC2)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is SZPDDPZYDHPJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-32-22(28)20-18-15-34(30,31)19-11-7-6-10-17(19)21(18)27(25-20)16-9-8-13-26(14-12-16)23(29)33-24(2,3)4/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3.
What are the key properties of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).