methyl 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate

C24H27NO7S2 — CID 68540414

IUPACmethyl 11-[cyclohexyl(methoxycarbonyl)amino]-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)sc2cc3ccc(N(C(=O)OC)C4CCCCC4)sc-3c12
InChIInChI=1S/C24H27NO7S2/c1-4-31-18(26)13-32-20-19-16(33-22(20)23(27)29-2)12-14-10-11-17(34-21(14)19)25(24(28)30-3)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3
InChIKeyAEIZETVWSOLVFD-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.70
Rot. Bonds7

About methyl 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate

methyl 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (PubChem CID 68540414) has the molecular formula C24H27NO7S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
PubChem CID68540414
Molecular FormulaC24H27NO7S2
Molecular Weight505.61 g/mol
Exact Mass505.12
IUPAC Namemethyl 11-[cyclohexyl(methoxycarbonyl)amino]-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)sc2cc3ccc(N(C(=O)OC)C4CCCCC4)sc-3c12
InChIInChI=1S/C24H27NO7S2/c1-4-31-18(26)13-32-20-19-16(33-22(20)23(27)29-2)12-14-10-11-17(34-21(14)19)25(24(28)30-3)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3
InChIKeyAEIZETVWSOLVFD-UHFFFAOYSA-N
XLogP5.70
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 11-[cyclohexyl(methoxycarbonyl)amino]-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 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (CID 68540414) is methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 11-[cyclohexyl(methoxycarbonyl)amino]-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 11-[cyclohexyl(methoxycarbonyl)amino]-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)sc2cc3ccc(N(C(=O)OC)C4CCCCC4)sc-3c12.
What is the InChIKey of methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 AEIZETVWSOLVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7S2/c1-4-31-18(26)13-32-20-19-16(33-22(20)23(27)29-2)12-14-10-11-17(34-21(14)19)25(24(28)30-3)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3.
What are the key properties of methyl 11-[cyclohexyl(methoxycarbonyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 505.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[cyclohexyl(methoxycarbonyl)amino]-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 68540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).