3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C23H30N2O2S2 — CID 3041994

IUPAC3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc2c(c1)Sc1ccc(SC)cc1C(N1CCN(CCCO)CC1)C2
InChIInChI=1S/C23H30N2O2S2/c1-27-18-5-4-17-14-21(25-11-9-24(10-12-25)8-3-13-26)20-16-19(28-2)6-7-22(20)29-23(17)15-18/h4-7,15-16,21,26H,3,8-14H2,1-2H3
InChIKeyIJJPTLZJOGDKLK-UHFFFAOYSA-N
MW430.64 g/mol
LogP4.17
Rot. Bonds6

About 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 3041994) has the molecular formula C23H30N2O2S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID3041994
Molecular FormulaC23H30N2O2S2
Molecular Weight430.64 g/mol
Exact Mass430.17
IUPAC Name3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc2c(c1)Sc1ccc(SC)cc1C(N1CCN(CCCO)CC1)C2
InChIInChI=1S/C23H30N2O2S2/c1-27-18-5-4-17-14-21(25-11-9-24(10-12-25)8-3-13-26)20-16-19(28-2)6-7-22(20)29-23(17)15-18/h4-7,15-16,21,26H,3,8-14H2,1-2H3
InChIKeyIJJPTLZJOGDKLK-UHFFFAOYSA-N
XLogP4.17
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 3041994) is 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is COc1ccc2c(c1)Sc1ccc(SC)cc1C(N1CCN(CCCO)CC1)C2.
What is the InChIKey of 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is IJJPTLZJOGDKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S2/c1-27-18-5-4-17-14-21(25-11-9-24(10-12-25)8-3-13-26)20-16-19(28-2)6-7-22(20)29-23(17)15-18/h4-7,15-16,21,26H,3,8-14H2,1-2H3.
What are the key properties of 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 430.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3041994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).