3,7-diaminodibenzothiophene-2,8-dicarboxylic acid

C14H10N2O4S — CID 19359022

IUPAC3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
SMILESNc1cc2sc3cc(N)c(C(=O)O)cc3c2cc1C(=O)O
InChIInChI=1S/C14H10N2O4S/c15-9-3-11-5(1-7(9)13(17)18)6-2-8(14(19)20)10(16)4-12(6)21-11/h1-4H,15-16H2,(H,17,18)(H,19,20)
InChIKeySBKGQOGKFUWMGI-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.62
Rot. Bonds2

About 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid

3,7-diaminodibenzothiophene-2,8-dicarboxylic acid (PubChem CID 19359022) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid.

Molecular Properties

Compound Name3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
PubChem CID19359022
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
SMILESNc1cc2sc3cc(N)c(C(=O)O)cc3c2cc1C(=O)O
InChIInChI=1S/C14H10N2O4S/c15-9-3-11-5(1-7(9)13(17)18)6-2-8(14(19)20)10(16)4-12(6)21-11/h1-4H,15-16H2,(H,17,18)(H,19,20)
InChIKeySBKGQOGKFUWMGI-UHFFFAOYSA-N
XLogP2.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,7-diaminodibenzothiophene-2,8-disulfonic acid
CID 18692747
6-amino-1,2,3-benzothiadiazole-5-carboxylic acid
CID 84720418
2-amino-4,5-diiodobenzoic acid
CID 20534143
5-amino-2-fluoro-1-benzothiophene-7-carboxylic acid
CID 130816675
2-amino-6-bromo-1-benzothiophene-4-carboxylic acid
CID 130926488
2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
CID 130816481
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
6-chloro-2-fluoro-1-benzothiophene-4-carboxylic acid
CID 130969858
4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
3-amino-5-iodothiophene-2-carboxylic acid
CID 45480423

Frequently Asked Questions

What is the IUPAC name of 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid?
The IUPAC name of 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid (CID 19359022) is 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid.
What is the SMILES notation for 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid?
The canonical SMILES for 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid is Nc1cc2sc3cc(N)c(C(=O)O)cc3c2cc1C(=O)O.
What is the InChIKey of 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid?
The InChIKey is SBKGQOGKFUWMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c15-9-3-11-5(1-7(9)13(17)18)6-2-8(14(19)20)10(16)4-12(6)21-11/h1-4H,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid?
3,7-diaminodibenzothiophene-2,8-dicarboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminodibenzothiophene-2,8-dicarboxylic acid is sourced from PubChem (CID 19359022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).