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

C34H27N5O5S2 — CID 89497999

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid (PubChem CID 89497999) has the molecular formula C34H27N5O5S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 89497999
• Molecular Formula: C34H27N5O5S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.15
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2)cc1
• InChI: InChI=1S/C34H27N5O5S2/c1-21-9-11-24(12-10-21)46(43,44)39-18-16-23(19-39)25-13-14-30(36-31(25)33(41)42)38-17-15-22-5-4-6-26(27(22)20-38)32(40)37-34-35-28-7-2-3-8-29(28)45-34/h2-14,16,18-19H,15,17,20H2,1H3,(H,41,42)(H,35,37,40)
• InChIKey: ALDUXXXGKSMWEL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid (CID 89497999) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]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-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2)cc1.

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

The InChIKey is ALDUXXXGKSMWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O5S2/c1-21-9-11-24(12-10-21)46(43,44)39-18-16-23(19-39)25-13-14-30(36-31(25)33(41)42)38-17-15-22-5-4-6-26(27(22)20-38)32(40)37-34-35-28-7-2-3-8-29(28)45-34/h2-14,16,18-19H,15,17,20H2,1H3,(H,41,42)(H,35,37,40).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 649.75 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89497999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).