(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid

C17H14N2O3S — CID 166127994

IUPAC(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid
SMILESO=C(O)[C@H]1CCc2sc3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C17H14N2O3S/c20-14-4-2-1-3-10(14)13-8-12-11-7-9(17(21)22)5-6-15(11)23-16(12)19-18-13/h1-4,8-9,20H,5-7H2,(H,21,22)/t9-/m0/s1
InChIKeyXEEPXLGCLONHJS-VIFPVBQESA-N
MW326.38 g/mol
LogP3.25
Rot. Bonds2

About (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid

(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid (PubChem CID 166127994) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid
PubChem CID166127994
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid
SMILESO=C(O)[C@H]1CCc2sc3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C17H14N2O3S/c20-14-4-2-1-3-10(14)13-8-12-11-7-9(17(21)22)5-6-15(11)23-16(12)19-18-13/h1-4,8-9,20H,5-7H2,(H,21,22)/t9-/m0/s1
InChIKeyXEEPXLGCLONHJS-VIFPVBQESA-N
XLogP3.25
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid?
The IUPAC name of (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid (CID 166127994) is (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid?
The canonical SMILES for (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid is O=C(O)[C@H]1CCc2sc3nnc(-c4ccccc4O)cc3c2C1.
What is the InChIKey of (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid?
The InChIKey is XEEPXLGCLONHJS-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-14-4-2-1-3-10(14)13-8-12-11-7-9(17(21)22)5-6-15(11)23-16(12)19-18-13/h1-4,8-9,20H,5-7H2,(H,21,22)/t9-/m0/s1.
What are the key properties of (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid?
(6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid has a molecular weight of 326.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazine-6-carboxylic acid is sourced from PubChem (CID 166127994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).