3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

C21H21NO6S2 — CID 68540336

IUPAC3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12
InChIInChI=1S/C21H21NO6S2/c23-15(24)9-28-17-16-14(30-19(17)21(26)27)7-12-6-13(10-29-18(12)16)20(25)22-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyQKUXURQRMORRIO-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.54
Rot. Bonds7

About 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid

3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (PubChem CID 68540336) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
PubChem CID68540336
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12
InChIInChI=1S/C21H21NO6S2/c23-15(24)9-28-17-16-14(30-19(17)21(26)27)7-12-6-13(10-29-18(12)16)20(25)22-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyQKUXURQRMORRIO-UHFFFAOYSA-N
XLogP4.54
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid (CID 68540336) is 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc3cc(C(=O)NCC4CCCCC4)csc-3c12.
What is the InChIKey of 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
The InChIKey is QKUXURQRMORRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c23-15(24)9-28-17-16-14(30-19(17)21(26)27)7-12-6-13(10-29-18(12)16)20(25)22-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid?
3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-10-(cyclohexylmethylcarbamoyl)-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid is sourced from PubChem (CID 68540336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).