2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid

C16H8N2O4S3 — CID 159898887

IUPAC2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1ccc(-c2sccc2C(=O)O)c2snnc12
InChIInChI=1S/C16H8N2O4S3/c19-15(20)9-3-5-23-12(9)7-1-2-8(14-11(7)17-18-25-14)13-10(16(21)22)4-6-24-13/h1-6H,(H,19,20)(H,21,22)
InChIKeyNVRSTRGJBVAUIE-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.54
Rot. Bonds4

About 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid

2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 159898887) has the molecular formula C16H8N2O4S3 and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID159898887
Molecular FormulaC16H8N2O4S3
Molecular Weight388.45 g/mol
Exact Mass387.96
IUPAC Name2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1ccc(-c2sccc2C(=O)O)c2snnc12
InChIInChI=1S/C16H8N2O4S3/c19-15(20)9-3-5-23-12(9)7-1-2-8(14-11(7)17-18-25-14)13-10(16(21)22)4-6-24-13/h1-6H,(H,19,20)(H,21,22)
InChIKeyNVRSTRGJBVAUIE-UHFFFAOYSA-N
XLogP4.54
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid (CID 159898887) is 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1ccsc1-c1ccc(-c2sccc2C(=O)O)c2snnc12.
What is the InChIKey of 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is NVRSTRGJBVAUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O4S3/c19-15(20)9-3-5-23-12(9)7-1-2-8(14-11(7)17-18-25-14)13-10(16(21)22)4-6-24-13/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid?
2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-carboxythiophen-2-yl)-1,2,3-benzothiadiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 159898887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).