methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate

C24H27NO6S2 — CID 68540410

IUPACmethyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12
InChIInChI=1S/C24H27NO6S2/c1-3-30-18(26)12-31-20-19-17(33-22(20)24(28)29-2)10-15-9-16(13-32-21(15)19)23(27)25-11-14-7-5-4-6-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,25,27)
InChIKeyFCZHVVRIROLLEU-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.11
Rot. Bonds8

About methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate

methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (PubChem CID 68540410) has the molecular formula C24H27NO6S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
PubChem CID68540410
Molecular FormulaC24H27NO6S2
Molecular Weight489.62 g/mol
Exact Mass489.13
IUPAC Namemethyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12
InChIInChI=1S/C24H27NO6S2/c1-3-30-18(26)12-31-20-19-17(33-22(20)24(28)29-2)10-15-9-16(13-32-21(15)19)23(27)25-11-14-7-5-4-6-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,25,27)
InChIKeyFCZHVVRIROLLEU-UHFFFAOYSA-N
XLogP5.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The IUPAC name of methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (CID 68540410) is methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate.
What is the SMILES notation for methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The canonical SMILES for methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12.
What is the InChIKey of methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The InChIKey is FCZHVVRIROLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S2/c1-3-30-18(26)12-31-20-19-17(33-22(20)24(28)29-2)10-15-9-16(13-32-21(15)19)23(27)25-11-14-7-5-4-6-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,25,27).
What are the key properties of methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate is sourced from PubChem (CID 68540410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).