3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol

C23H29ClN2OS2 — CID 14361286

IUPAC3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29ClN2OS2/c24-19-6-7-21-18(16-19)17-23(20-4-1-2-5-22(20)29-21)28-15-13-26-11-9-25(10-12-26)8-3-14-27/h1-2,4-7,16,23,27H,3,8-15,17H2
InChIKeyWOOFWNODMXVQPE-UHFFFAOYSA-N
MW449.09 g/mol
LogP4.82
Rot. Bonds7

About 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol

3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol (PubChem CID 14361286) has the molecular formula C23H29ClN2OS2 and a molecular weight of 449.09 g/mol. Its IUPAC name is 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
PubChem CID14361286
Molecular FormulaC23H29ClN2OS2
Molecular Weight449.09 g/mol
Exact Mass448.14
IUPAC Name3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29ClN2OS2/c24-19-6-7-21-18(16-19)17-23(20-4-1-2-5-22(20)29-21)28-15-13-26-11-9-25(10-12-26)8-3-14-27/h1-2,4-7,16,23,27H,3,8-15,17H2
InChIKeyWOOFWNODMXVQPE-UHFFFAOYSA-N
XLogP4.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol (CID 14361286) is 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol is OCCCN1CCN(CCSC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol?
The InChIKey is WOOFWNODMXVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS2/c24-19-6-7-21-18(16-19)17-23(20-4-1-2-5-22(20)29-21)28-15-13-26-11-9-25(10-12-26)8-3-14-27/h1-2,4-7,16,23,27H,3,8-15,17H2.
What are the key properties of 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol?
3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol has a molecular weight of 449.09 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 14361286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).