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

C23H26N2O7S2 — CID 11547927

IUPAC3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1
InChIInChI=1S/C23H26N2O7S2/c1-23(2,3)32-22(30)25-8-6-12(7-9-25)24-13-4-5-14-15(10-13)33-19-17(31-11-16(26)27)20(21(28)29)34-18(14)19/h4-5,10,12,24H,6-9,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJUNWLJSXNLBWQR-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.09
Rot. Bonds6

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

3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11547927) has the molecular formula C23H26N2O7S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11547927
Molecular FormulaC23H26N2O7S2
Molecular Weight506.60 g/mol
Exact Mass506.12
IUPAC Name3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1
InChIInChI=1S/C23H26N2O7S2/c1-23(2,3)32-22(30)25-8-6-12(7-9-25)24-13-4-5-14-15(10-13)33-19-17(31-11-16(26)27)20(21(28)29)34-18(14)19/h4-5,10,12,24H,6-9,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJUNWLJSXNLBWQR-UHFFFAOYSA-N
XLogP5.09
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11547927) is 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Nc2ccc3c(c2)sc2c(OCC(=O)O)c(C(=O)O)sc23)CC1.
What is the InChIKey of 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is JUNWLJSXNLBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S2/c1-23(2,3)32-22(30)25-8-6-12(7-9-25)24-13-4-5-14-15(10-13)33-19-17(31-11-16(26)27)20(21(28)29)34-18(14)19/h4-5,10,12,24H,6-9,11H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11547927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).