5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol

C22H28N2O2S2 — CID 13498247

IUPAC5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
SMILESCSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1cc(O)ccc1S2
InChIInChI=1S/C22H28N2O2S2/c1-27-18-4-6-22-19(15-18)20(14-16-13-17(26)3-5-21(16)28-22)24-10-8-23(9-11-24)7-2-12-25/h3-6,13,15,20,25-26H,2,7-12,14H2,1H3
InChIKeyKFFASHKYKUKMFH-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.86
Rot. Bonds5

About 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol

5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol (PubChem CID 13498247) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
PubChem CID13498247
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol
SMILESCSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1cc(O)ccc1S2
InChIInChI=1S/C22H28N2O2S2/c1-27-18-4-6-22-19(15-18)20(14-16-13-17(26)3-5-21(16)28-22)24-10-8-23(9-11-24)7-2-12-25/h3-6,13,15,20,25-26H,2,7-12,14H2,1H3
InChIKeyKFFASHKYKUKMFH-UHFFFAOYSA-N
XLogP3.86
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol?
The IUPAC name of 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol (CID 13498247) is 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol.
What is the SMILES notation for 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol?
The canonical SMILES for 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol is CSc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1cc(O)ccc1S2.
What is the InChIKey of 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol?
The InChIKey is KFFASHKYKUKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-27-18-4-6-22-19(15-18)20(14-16-13-17(26)3-5-21(16)28-22)24-10-8-23(9-11-24)7-2-12-25/h3-6,13,15,20,25-26H,2,7-12,14H2,1H3.
What are the key properties of 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol?
5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol has a molecular weight of 416.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxypropyl)piperazin-1-yl]-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-8-ol is sourced from PubChem (CID 13498247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).