1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid

C22H24ClNO2S2 — CID 18787007

IUPAC1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)C1
InChIInChI=1S/C22H24ClNO2S2/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26)
InChIKeyDNOZTLKDDZAIGL-UHFFFAOYSA-N
MW434.03 g/mol
LogP5.62
Rot. Bonds5

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

1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 18787007) has the molecular formula C22H24ClNO2S2 and a molecular weight of 434.03 g/mol. Its IUPAC name is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid
PubChem CID18787007
Molecular FormulaC22H24ClNO2S2
Molecular Weight434.03 g/mol
Exact Mass433.09
IUPAC Name1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)C1
InChIInChI=1S/C22H24ClNO2S2/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26)
InChIKeyDNOZTLKDDZAIGL-UHFFFAOYSA-N
XLogP5.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid (CID 18787007) is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)C1.
What is the InChIKey of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is DNOZTLKDDZAIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2S2/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26).
What are the key properties of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid?
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 434.03 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 18787007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).