2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C15H13N3O2S2 — CID 89439622

About 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 89439622) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 89439622
• Molecular Formula: C15H13N3O2S2
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.04
• IUPAC Name: 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)O)C2
• InChI: InChI=1S/C15H13N3O2S2/c16-13-12(14-17-9-3-1-2-4-10(9)22-14)8-5-6-18(15(19)20)7-11(8)21-13/h1-4H,5-7,16H2,(H,19,20)
• InChIKey: SHIBYUAMOJMJBW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 79.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 89439622) is 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)O)C2.

What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The InChIKey is SHIBYUAMOJMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c16-13-12(14-17-9-3-1-2-4-10(9)22-14)8-5-6-18(15(19)20)7-11(8)21-13/h1-4H,5-7,16H2,(H,19,20).

What are the key properties of 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 89439622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).