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

C22H23NO6S2 — CID 11496321

IUPAC5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C22H23NO6S2/c1-12(24)23(10-13-6-3-2-4-7-13)15-9-5-8-14-18(15)30-20-17(29-11-16(25)26)21(22(27)28)31-19(14)20/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyRIBGEFICTBXDDM-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.21
Rot. Bonds7

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

5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11496321) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11496321
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12
InChIInChI=1S/C22H23NO6S2/c1-12(24)23(10-13-6-3-2-4-7-13)15-9-5-8-14-18(15)30-20-17(29-11-16(25)26)21(22(27)28)31-19(14)20/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyRIBGEFICTBXDDM-UHFFFAOYSA-N
XLogP5.21
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11496321) is 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is CC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12.
What is the InChIKey of 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is RIBGEFICTBXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-12(24)23(10-13-6-3-2-4-7-13)15-9-5-8-14-18(15)30-20-17(29-11-16(25)26)21(22(27)28)31-19(14)20/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(cyclohexylmethyl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11496321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).