3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C22H28N2O3S2 — CID 3038758

IUPAC3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O
InChIInChI=1S/C22H28N2O3S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)27)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKeyWARRSOBQHUTGSP-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.19
Rot. Bonds5

About 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 3038758) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID3038758
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O
InChIInChI=1S/C22H28N2O3S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)27)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKeyWARRSOBQHUTGSP-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol with MolForge

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Related Compounds

Methiothepin
CID 4106
Methiothepin Mesylate
CID 3039995
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
(-)-Metitepine
CID 969502
1-Methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3044582
2-[4-[3-(Methylthio)benzyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 16188576
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
2-{1-Benzyl-4-[3-(methylthio)benzyl]piperazin-2-yl}ethanol
CID 16191964
1-(7-Ethyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723133
1-(3-Ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054172
Dibenzo(b,f)thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:1:1)
CID 38355
Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)
CID 40098

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 3038758) is 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is CS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O.
What is the InChIKey of 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is WARRSOBQHUTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)27)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3.
What are the key properties of 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 432.61 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfinyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3038758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).