3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid

C20H22N2O7S3 — CID 11698958

IUPAC3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1
InChIInChI=1S/C20H22N2O7S3/c1-2-32(27,28)22-7-5-11(6-8-22)21-12-3-4-13-14(9-12)30-18-16(29-10-15(23)24)19(20(25)26)31-17(13)18/h3-4,9,11,21H,2,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeySWCCUKKANQMXBU-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.50
Rot. Bonds8

About 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11698958) has the molecular formula C20H22N2O7S3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11698958
Molecular FormulaC20H22N2O7S3
Molecular Weight498.60 g/mol
Exact Mass498.06
IUPAC Name3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1
InChIInChI=1S/C20H22N2O7S3/c1-2-32(27,28)22-7-5-11(6-8-22)21-12-3-4-13-14(9-12)30-18-16(29-10-15(23)24)19(20(25)26)31-17(13)18/h3-4,9,11,21H,2,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeySWCCUKKANQMXBU-UHFFFAOYSA-N
XLogP3.50
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid with MolForge

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Related Compounds

3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
5-[3-[[1-[(2-acetamidophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833251
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2,3-dichlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833413
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
4-bromo-3-(carboxymethoxy)-5-[3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835559
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68837556

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11698958) is 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is CCS(=O)(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1.
What is the InChIKey of 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is SWCCUKKANQMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S3/c1-2-32(27,28)22-7-5-11(6-8-22)21-12-3-4-13-14(9-12)30-18-16(29-10-15(23)24)19(20(25)26)31-17(13)18/h3-4,9,11,21H,2,5-8,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11698958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).