2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid

C24H22ClN5O3S2 — CID 87715692

About 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid

2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid (PubChem CID 87715692) has the molecular formula C24H22ClN5O3S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid
• PubChem CID: 87715692
• Molecular Formula: C24H22ClN5O3S2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.09
• IUPAC Name: 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C(=O)c1cnc(NNC(=S)NC2c3ccccc3CSc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C24H22ClN5O3S2/c1-30(12-20(31)32)23(33)15-10-18(25)22(26-11-15)28-29-24(34)27-21-16-7-3-2-6-14(16)13-35-19-9-5-4-8-17(19)21/h2-11,21H,12-13H2,1H3,(H,26,28)(H,31,32)(H2,27,29,34)
• InChIKey: SYILKZHAPJEMER-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid?

The IUPAC name of 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid (CID 87715692) is 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cnc(NNC(=S)NC2c3ccccc3CSc3ccccc32)c(Cl)c1.

What is the InChIKey of 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid?

The InChIKey is SYILKZHAPJEMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S2/c1-30(12-20(31)32)23(33)15-10-18(25)22(26-11-15)28-29-24(34)27-21-16-7-3-2-6-14(16)13-35-19-9-5-4-8-17(19)21/h2-11,21H,12-13H2,1H3,(H,26,28)(H,31,32)(H2,27,29,34).

What are the key properties of 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid?

2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid has a molecular weight of 528.06 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 87715692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).