3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride

C20H27Cl3N2O3S — CID 71405109

IUPAC3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
SMILESCl.Cl.O.OCCN1CCN(C2Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2O2S.2ClH.H2O/c21-15-2-4-19-17(12-15)18(23-7-5-22(6-8-23)9-10-24)11-14-1-3-16(25)13-20(14)26-19;;;/h1-4,12-13,18,24-25H,5-11H2;2*1H;1H2
InChIKeyJWFVPZLEGZTATJ-UHFFFAOYSA-N
MW481.87 g/mol
LogP3.42
Rot. Bonds3

About 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride

3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride (PubChem CID 71405109) has the molecular formula C20H27Cl3N2O3S and a molecular weight of 481.87 g/mol. Its IUPAC name is 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
PubChem CID71405109
Molecular FormulaC20H27Cl3N2O3S
Molecular Weight481.87 g/mol
Exact Mass480.08
IUPAC Name3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
SMILESCl.Cl.O.OCCN1CCN(C2Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H23ClN2O2S.2ClH.H2O/c21-15-2-4-19-17(12-15)18(23-7-5-22(6-8-23)9-10-24)11-14-1-3-16(25)13-20(14)26-19;;;/h1-4,12-13,18,24-25H,5-11H2;2*1H;1H2
InChIKeyJWFVPZLEGZTATJ-UHFFFAOYSA-N
XLogP3.42
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.87
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride?
The IUPAC name of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride (CID 71405109) is 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride.
What is the SMILES notation for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride?
The canonical SMILES for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride is Cl.Cl.O.OCCN1CCN(C2Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride?
The InChIKey is JWFVPZLEGZTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S.2ClH.H2O/c21-15-2-4-19-17(12-15)18(23-7-5-22(6-8-23)9-10-24)11-14-1-3-16(25)13-20(14)26-19;;;/h1-4,12-13,18,24-25H,5-11H2;2*1H;1H2.
What are the key properties of 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride?
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride has a molecular weight of 481.87 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride is sourced from PubChem (CID 71405109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).