3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid

C22H23NO7S2 — CID 11684368

IUPAC3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCOC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C22H23NO7S2/c1-29-22(28)23(10-12-6-3-2-4-7-12)14-9-5-8-13-17(14)31-19-16(30-11-15(24)25)20(21(26)27)32-18(13)19/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyCDLGACXZUCQJCD-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.43
Rot. Bonds7

About 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11684368) has the molecular formula C22H23NO7S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11684368
Molecular FormulaC22H23NO7S2
Molecular Weight477.56 g/mol
Exact Mass477.09
IUPAC Name3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCOC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C22H23NO7S2/c1-29-22(28)23(10-12-6-3-2-4-7-12)14-9-5-8-13-17(14)31-19-16(30-11-15(24)25)20(21(26)27)32-18(13)19/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyCDLGACXZUCQJCD-UHFFFAOYSA-N
XLogP5.43
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11684368) is 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is COC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12.
What is the InChIKey of 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is CDLGACXZUCQJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S2/c1-29-22(28)23(10-12-6-3-2-4-7-12)14-9-5-8-13-17(14)31-19-16(30-11-15(24)25)20(21(26)27)32-18(13)19/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[cyclohexylmethyl(methoxycarbonyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11684368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).