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

C21H23NO7S2 — CID 68543378

IUPACmethyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2cc3cc(NC(=O)OC(C)(C)C)csc-3c12
InChIInChI=1S/C21H23NO7S2/c1-6-27-14(23)9-28-16-15-13(31-18(16)19(24)26-5)8-11-7-12(10-30-17(11)15)22-20(25)29-21(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,22,25)
InChIKeyQODFVTXJBFZGCA-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.14
Rot. Bonds6

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

methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (PubChem CID 68543378) has the molecular formula C21H23NO7S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
PubChem CID68543378
Molecular FormulaC21H23NO7S2
Molecular Weight465.55 g/mol
Exact Mass465.09
IUPAC Namemethyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2cc3cc(NC(=O)OC(C)(C)C)csc-3c12
InChIInChI=1S/C21H23NO7S2/c1-6-27-14(23)9-28-16-15-13(31-18(16)19(24)26-5)8-11-7-12(10-30-17(11)15)22-20(25)29-21(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,22,25)
InChIKeyQODFVTXJBFZGCA-UHFFFAOYSA-N
XLogP5.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-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 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (CID 68543378) is methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-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(NC(=O)OC(C)(C)C)csc-3c12.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
The InChIKey is QODFVTXJBFZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S2/c1-6-27-14(23)9-28-16-15-13(31-18(16)19(24)26-5)8-11-7-12(10-30-17(11)15)22-20(25)29-21(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,22,25).
What are the key properties of methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoethoxy)-10-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate is sourced from PubChem (CID 68543378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).