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

C25H24N2O7S3 — CID 5327048

IUPAC6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
InChIKeyUEELPALQXUYKFT-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.68
Rot. Bonds9

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

6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 5327048) has the molecular formula C25H24N2O7S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID5327048
Molecular FormulaC25H24N2O7S3
Molecular Weight560.68 g/mol
Exact Mass560.07
IUPAC Name6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
InChIKeyUEELPALQXUYKFT-UHFFFAOYSA-N
XLogP4.68
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 5327048) is 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12.
What is the InChIKey of 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is UEELPALQXUYKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31).
What are the key properties of 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 5327048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).