ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate

C17H20N2O4S2 — CID 66581095

IUPACethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1sccc1-2
InChIInChI=1S/C17H20N2O4S2/c1-2-23-16(20)14-13-10-25(21,22)17-12(8-9-24-17)15(13)19(18-14)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyYWCRRKGVPAJKQD-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.58
Rot. Bonds3

About ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate

ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate (PubChem CID 66581095) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate
PubChem CID66581095
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Nameethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1sccc1-2
InChIInChI=1S/C17H20N2O4S2/c1-2-23-16(20)14-13-10-25(21,22)17-12(8-9-24-17)15(13)19(18-14)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3
InChIKeyYWCRRKGVPAJKQD-UHFFFAOYSA-N
XLogP3.58
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580855
ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581015
ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 112707157
ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66579063
ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
CID 59836328
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
CID 162039511
CID 162039511
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
CID 173179527
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
CID 143116712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate?
The IUPAC name of ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate (CID 66581095) is ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate?
The canonical SMILES for ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate is CCOC(=O)c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1sccc1-2.
What is the InChIKey of ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate?
The InChIKey is YWCRRKGVPAJKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-2-23-16(20)14-13-10-25(21,22)17-12(8-9-24-17)15(13)19(18-14)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate?
ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate is sourced from PubChem (CID 66581095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).