3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid

C18H17NO6S2 — CID 11553253

IUPAC3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCOCC3)ccc12
InChIInChI=1S/C18H17NO6S2/c20-13(21)8-25-14-16-15(27-17(14)18(22)23)11-2-1-10(7-12(11)26-16)19-9-3-5-24-6-4-9/h1-2,7,9,19H,3-6,8H2,(H,20,21)(H,22,23)
InChIKeyNDQOIELLUXEQSO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.87
Rot. Bonds6

About 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11553253) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11553253
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCOCC3)ccc12
InChIInChI=1S/C18H17NO6S2/c20-13(21)8-25-14-16-15(27-17(14)18(22)23)11-2-1-10(7-12(11)26-16)19-9-3-5-24-6-4-9/h1-2,7,9,19H,3-6,8H2,(H,20,21)(H,22,23)
InChIKeyNDQOIELLUXEQSO-UHFFFAOYSA-N
XLogP3.87
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11553253) is 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1cc(NC3CCOCC3)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is NDQOIELLUXEQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c20-13(21)8-25-14-16-15(27-17(14)18(22)23)11-2-1-10(7-12(11)26-16)19-9-3-5-24-6-4-9/h1-2,7,9,19H,3-6,8H2,(H,20,21)(H,22,23).
What are the key properties of 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-(oxan-4-ylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11553253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).