(3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid

C22H23Cl2NO3S — CID 70143140

About (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 70143140) has the molecular formula C22H23Cl2NO3S and a molecular weight of 452.40 g/mol. Its IUPAC name is (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 70143140
• Molecular Formula: C22H23Cl2NO3S
• Molecular Weight: 452.40 g/mol
• Exact Mass: 451.08
• IUPAC Name: (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN(CCOC2Cc3cc(Cl)cc(Cl)c3Sc3ccccc32)C1
• InChI: InChI=1S/C22H23Cl2NO3S/c23-16-10-15-11-19(28-9-8-25-7-3-4-14(13-25)22(26)27)17-5-1-2-6-20(17)29-21(15)18(24)12-16/h1-2,5-6,10,12,14,19H,3-4,7-9,11,13H2,(H,26,27)/t14-,19?/m1/s1
• InChIKey: BGEBYIWRORXMBL-MJTSIZKDSA-N
• XLogP: 5.55
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid (CID 70143140) is (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCOC2Cc3cc(Cl)cc(Cl)c3Sc3ccccc32)C1.

What is the InChIKey of (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid?

The InChIKey is BGEBYIWRORXMBL-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H23Cl2NO3S/c23-16-10-15-11-19(28-9-8-25-7-3-4-14(13-25)22(26)27)17-5-1-2-6-20(17)29-21(15)18(24)12-16/h1-2,5-6,10,12,14,19H,3-4,7-9,11,13H2,(H,26,27)/t14-,19?/m1/s1.

What are the key properties of (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid?

(3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 452.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70143140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).