6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid

C36H20O4S2 — CID 58150710

IUPAC6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc4c(c3)sc3c5ccc(-c6ccc7cc(C(=O)O)ccc7c6)cc5sc43)ccc2c1
InChIInChI=1S/C36H20O4S2/c37-35(38)27-7-5-19-13-21(1-3-23(19)15-27)25-9-11-29-31(17-25)41-34-30-12-10-26(18-32(30)42-33(29)34)22-2-4-24-16-28(36(39)40)8-6-20(24)14-22/h1-18H,(H,37,38)(H,39,40)
InChIKeyOUMLZGUVKGNARS-UHFFFAOYSA-N
MW580.69 g/mol
LogP10.31
Rot. Bonds4

About 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid

6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid (PubChem CID 58150710) has the molecular formula C36H20O4S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
PubChem CID58150710
Molecular FormulaC36H20O4S2
Molecular Weight580.69 g/mol
Exact Mass580.08
IUPAC Name6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc4c(c3)sc3c5ccc(-c6ccc7cc(C(=O)O)ccc7c6)cc5sc43)ccc2c1
InChIInChI=1S/C36H20O4S2/c37-35(38)27-7-5-19-13-21(1-3-23(19)15-27)25-9-11-29-31(17-25)41-34-30-12-10-26(18-32(30)42-33(29)34)22-2-4-24-16-28(36(39)40)8-6-20(24)14-22/h1-18H,(H,37,38)(H,39,40)
InChIKeyOUMLZGUVKGNARS-UHFFFAOYSA-N
XLogP10.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid (CID 58150710) is 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc4c(c3)sc3c5ccc(-c6ccc7cc(C(=O)O)ccc7c6)cc5sc43)ccc2c1.
What is the InChIKey of 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid?
The InChIKey is OUMLZGUVKGNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20O4S2/c37-35(38)27-7-5-19-13-21(1-3-23(19)15-27)25-9-11-29-31(17-25)41-34-30-12-10-26(18-32(30)42-33(29)34)22-2-4-24-16-28(36(39)40)8-6-20(24)14-22/h1-18H,(H,37,38)(H,39,40).
What are the key properties of 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid?
6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 10.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 58150710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).