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

C22H25NO5S2 — CID 68543734

IUPACmethyl 10-(cyclohexylamino)-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(NC4CCCCC4)csc-3c12
InChIInChI=1S/C22H25NO5S2/c1-3-27-17(24)11-28-19-18-16(30-21(19)22(25)26-2)10-13-9-15(12-29-20(13)18)23-14-7-5-4-6-8-14/h9-10,12,14,23H,3-8,11H2,1-2H3
InChIKeyPZRBCXRDRDYIBZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.54
Rot. Bonds7

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

methyl 10-(cyclohexylamino)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (PubChem CID 68543734) has the molecular formula C22H25NO5S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 10-(cyclohexylamino)-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-(cyclohexylamino)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
PubChem CID68543734
Molecular FormulaC22H25NO5S2
Molecular Weight447.58 g/mol
Exact Mass447.12
IUPAC Namemethyl 10-(cyclohexylamino)-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(NC4CCCCC4)csc-3c12
InChIInChI=1S/C22H25NO5S2/c1-3-27-17(24)11-28-19-18-16(30-21(19)22(25)26-2)10-13-9-15(12-29-20(13)18)23-14-7-5-4-6-8-14/h9-10,12,14,23H,3-8,11H2,1-2H3
InChIKeyPZRBCXRDRDYIBZ-UHFFFAOYSA-N
XLogP5.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 10-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (CID 68543734) is methyl 10-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC4CCCCC4)csc-3c12.
What is the InChIKey of methyl 10-(cyclohexylamino)-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 PZRBCXRDRDYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S2/c1-3-27-17(24)11-28-19-18-16(30-21(19)22(25)26-2)10-13-9-15(12-29-20(13)18)23-14-7-5-4-6-8-14/h9-10,12,14,23H,3-8,11H2,1-2H3.
What are the key properties of methyl 10-(cyclohexylamino)-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
methyl 10-(cyclohexylamino)-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 447.58 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(cyclohexylamino)-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 68543734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).