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

C29H29NO6S2 — CID 68542553

IUPACmethyl 10-[benzoyl(cyclohexyl)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)sc2cc3cc(N(C(=O)c4ccccc4)C4CCCCC4)csc-3c12
InChIInChI=1S/C29H29NO6S2/c1-3-35-23(31)16-36-25-24-22(38-27(25)29(33)34-2)15-19-14-21(17-37-26(19)24)30(20-12-8-5-9-13-20)28(32)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,20H,3,5,8-9,12-13,16H2,1-2H3
InChIKeyPMPMCUHKYCYJSZ-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.78
Rot. Bonds8

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

methyl 10-[benzoyl(cyclohexyl)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 68542553) has the molecular formula C29H29NO6S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl 10-[benzoyl(cyclohexyl)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 10-[benzoyl(cyclohexyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate
PubChem CID68542553
Molecular FormulaC29H29NO6S2
Molecular Weight551.69 g/mol
Exact Mass551.14
IUPAC Namemethyl 10-[benzoyl(cyclohexyl)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)sc2cc3cc(N(C(=O)c4ccccc4)C4CCCCC4)csc-3c12
InChIInChI=1S/C29H29NO6S2/c1-3-35-23(31)16-36-25-24-22(38-27(25)29(33)34-2)15-19-14-21(17-37-26(19)24)30(20-12-8-5-9-13-20)28(32)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,20H,3,5,8-9,12-13,16H2,1-2H3
InChIKeyPMPMCUHKYCYJSZ-UHFFFAOYSA-N
XLogP6.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 10-[benzoyl(cyclohexyl)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 10-[benzoyl(cyclohexyl)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 10-[benzoyl(cyclohexyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate (CID 68542553) is methyl 10-[benzoyl(cyclohexyl)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 10-[benzoyl(cyclohexyl)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 10-[benzoyl(cyclohexyl)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)sc2cc3cc(N(C(=O)c4ccccc4)C4CCCCC4)csc-3c12.
What is the InChIKey of methyl 10-[benzoyl(cyclohexyl)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 PMPMCUHKYCYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S2/c1-3-35-23(31)16-36-25-24-22(38-27(25)29(33)34-2)15-19-14-21(17-37-26(19)24)30(20-12-8-5-9-13-20)28(32)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,20H,3,5,8-9,12-13,16H2,1-2H3.
What are the key properties of methyl 10-[benzoyl(cyclohexyl)amino]-3-(2-ethoxy-2-oxoethoxy)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylate?
methyl 10-[benzoyl(cyclohexyl)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 551.69 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[benzoyl(cyclohexyl)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 68542553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).