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

C21H21NO6S2 — CID 11568540

IUPAC5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(=O)N(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C21H21NO6S2/c1-11(23)22(12-6-3-2-4-7-12)14-9-5-8-13-17(14)29-19-16(28-10-15(24)25)20(21(26)27)30-18(13)19/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyDODRPMPURGBJNW-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.96
Rot. Bonds6

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

5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11568540) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11568540
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(=O)N(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C21H21NO6S2/c1-11(23)22(12-6-3-2-4-7-12)14-9-5-8-13-17(14)29-19-16(28-10-15(24)25)20(21(26)27)30-18(13)19/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyDODRPMPURGBJNW-UHFFFAOYSA-N
XLogP4.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11568540) is 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is CC(=O)N(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1.
What is the InChIKey of 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is DODRPMPURGBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-11(23)22(12-6-3-2-4-7-12)14-9-5-8-13-17(14)29-19-16(28-10-15(24)25)20(21(26)27)30-18(13)19/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(cyclohexyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11568540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).