3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C31H26N4O2S — CID 140930240

About 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 140930240) has the molecular formula C31H26N4O2S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• PubChem CID: 140930240
• Molecular Formula: C31H26N4O2S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• SMILES: Nc1nc2c(s1)C[C@H](NCc1ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc1)CC2
• InChI: InChI=1S/C31H26N4O2S/c32-31-35-26-13-12-24(17-28(26)38-31)34-18-20-6-4-19(5-7-20)8-9-22-2-1-3-25(30(36)37)29(22)23-11-10-21-14-15-33-27(21)16-23/h1-7,10-11,14-16,24,33-34H,12-13,17-18H2,(H2,32,35)(H,36,37)/t24-/m1/s1
• InChIKey: JEEHRIGAEVQDCF-XMMPIXPASA-N
• XLogP: 5.62
• TPSA: 104.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The IUPAC name of 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 140930240) is 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

What is the SMILES notation for 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The canonical SMILES for 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is Nc1nc2c(s1)C[C@H](NCc1ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc1)CC2.

What is the InChIKey of 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The InChIKey is JEEHRIGAEVQDCF-XMMPIXPASA-N. The full InChI is InChI=1S/C31H26N4O2S/c32-31-35-26-13-12-24(17-28(26)38-31)34-18-20-6-4-19(5-7-20)8-9-22-2-1-3-25(30(36)37)29(22)23-11-10-21-14-15-33-27(21)16-23/h1-7,10-11,14-16,24,33-34H,12-13,17-18H2,(H2,32,35)(H,36,37)/t24-/m1/s1.

What are the key properties of 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 518.64 g/mol, XLogP of 5.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 140930240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).