6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid

C35H26N4O4S — CID 71553649

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid (PubChem CID 71553649) has the molecular formula C35H26N4O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid
• PubChem CID: 71553649
• Molecular Formula: C35H26N4O4S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.17
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C35H26N4O4S/c40-33(38-35-36-29-11-4-5-12-30(29)44-35)27-10-6-7-22-19-20-39(21-28(22)27)31-18-17-26(32(37-31)34(41)42)23-13-15-25(16-14-23)43-24-8-2-1-3-9-24/h1-18H,19-21H2,(H,41,42)(H,36,38,40)
• InChIKey: ZURIGSUJWGWHHA-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid (CID 71553649) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)O)n1)CC2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid?

The InChIKey is ZURIGSUJWGWHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O4S/c40-33(38-35-36-29-11-4-5-12-30(29)44-35)27-10-6-7-22-19-20-39(21-28(22)27)31-18-17-26(32(37-31)34(41)42)23-13-15-25(16-14-23)43-24-8-2-1-3-9-24/h1-18H,19-21H2,(H,41,42)(H,36,38,40).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 71553649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).