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

C20H23FN2S2 — CID 1032672

IUPAC1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H23FN2S2/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3/t18-/m0/s1
InChIKeyWXERULFFOFICFF-SFHVURJKSA-N
MW374.55 g/mol
LogP4.54
Rot. Bonds2

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

1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (PubChem CID 1032672) has the molecular formula C20H23FN2S2 and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
PubChem CID1032672
Molecular FormulaC20H23FN2S2
Molecular Weight374.55 g/mol
Exact Mass374.13
IUPAC Name1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C20H23FN2S2/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3/t18-/m0/s1
InChIKeyWXERULFFOFICFF-SFHVURJKSA-N
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.54
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

1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 3042000
1-[(5S)-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 92763826
1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 21449872
1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
CID 3067308
1-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 21449884
bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6447551
(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840695
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 13076187
5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
CID 13498247

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The IUPAC name of 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (CID 1032672) is 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The InChIKey is WXERULFFOFICFF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23FN2S2/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine has a molecular weight of 374.55 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is sourced from PubChem (CID 1032672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).