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

C20H21NO5S2 — CID 68546407

IUPAC3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKNQKZZAGYVIRE-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.05
Rot. Bonds6

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

3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 68546407) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID68546407
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKNQKZZAGYVIRE-UHFFFAOYSA-N
XLogP5.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-{[1-(Benzylsulfonyl)piperidin-4-YL]amino}-3-(carboxymethoxy)thieno[3,2-B][1]benzothiophene-2-carboxylic acid
CID 5327048
5-(Carboxymethoxy)-9-[(cyclohexylmethyl)amino]-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid
CID 11575347
1-Carboxymethoxy-6-cyclohexylamino-3,8-dithia-cyclopenta[a]indene-2-carboxylic acid
CID 11718381
5-(Carboxymethoxy)-10-[(cyclohexylmethyl)amino]-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid
CID 23646659
1-Carboxymethoxy-7-cyclohexylamino-3,8-dithia-cyclopenta[a]indene-2-carboxylic acid
CID 11545923
5-(Carboxymethoxy)-10-(oxan-4-ylamino)-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid
CID 11553253
5-(Carboxymethoxy)-10-{[1-(ethanesulfonyl)piperidin-4-yl]amino}-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid
CID 11698958
3-(Carboxymethoxy)-5-[3-[(4-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68832327
3-(Carboxymethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68832644
3-(Carboxymethoxy)-5-[3-[(3-fluorophenyl)methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68834095
3-(Carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834655
3-(Carboxymethoxy)-4-methyl-5-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]thiophene-2-carboxylic acid
CID 68836823

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 68546407) is 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is CN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1.
What is the InChIKey of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is AKNQKZZAGYVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 68546407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).