5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid

C29H26Cl2N3O2S2+ — CID 9499371

About 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid

5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid (PubChem CID 9499371) has the molecular formula C29H26Cl2N3O2S2+ and a molecular weight of 583.59 g/mol. Its IUPAC name is 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid
• PubChem CID: 9499371
• Molecular Formula: C29H26Cl2N3O2S2+
• Molecular Weight: 583.59 g/mol
• Exact Mass: 582.08
• IUPAC Name: 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid
• SMILES: CSc1ccc2c(c1)[C@H]([NH+]1CCN(c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)CC1)Cc1ccccc1S2
• InChI: InChI=1S/C29H25Cl2N3O2S2/c1-37-19-6-7-27-20(15-19)24(12-17-4-2-3-5-26(17)38-27)33-8-10-34(11-9-33)25-16-23(29(35)36)32-22-14-18(30)13-21(31)28(22)25/h2-7,13-16,24H,8-12H2,1H3,(H,35,36)/p+1/t24-/m1/s1
• InChIKey: ZEOBDSISVQWPPG-XMMPIXPASA-O
• XLogP: 6.12
• TPSA: 57.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid?

The IUPAC name of 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid (CID 9499371) is 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid.

What is the SMILES notation for 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid?

The canonical SMILES for 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid is CSc1ccc2c(c1)[C@H]([NH+]1CCN(c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)CC1)Cc1ccccc1S2.

What is the InChIKey of 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid?

The InChIKey is ZEOBDSISVQWPPG-XMMPIXPASA-O. The full InChI is InChI=1S/C29H25Cl2N3O2S2/c1-37-19-6-7-27-20(15-19)24(12-17-4-2-3-5-26(17)38-27)33-8-10-34(11-9-33)25-16-23(29(35)36)32-22-14-18(30)13-21(31)28(22)25/h2-7,13-16,24H,8-12H2,1H3,(H,35,36)/p+1/t24-/m1/s1.

What are the key properties of 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid?

5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid has a molecular weight of 583.59 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 9499371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).