1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C21H25FN2S2 — CID 3054172

IUPAC1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S2/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKeySPTSTXDKTQWLNQ-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.93
Rot. Bonds3

About 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3054172) has the molecular formula C21H25FN2S2 and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3054172
Molecular FormulaC21H25FN2S2
Molecular Weight388.58 g/mol
Exact Mass388.14
IUPAC Name1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCCSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C21H25FN2S2/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKeySPTSTXDKTQWLNQ-UHFFFAOYSA-N
XLogP4.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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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
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
[5-(4-Methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
CID 52942381
10-Piperazino-10,11-dihydrodibenzo-[b,f]thiepin
CID 199699
(-)-Metitepine
CID 969502
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
1-Methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3044582
N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 3071792
1-(10,11-Dihydrodibenzo[b,f]thiepin-10-yl)piperidine
CID 23723190
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3054172) is 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CCSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is SPTSTXDKTQWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S2/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3.
What are the key properties of 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 388.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3054172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).