3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate

C36H38N2O3S2 — CID 12853577

IUPAC3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
SMILESCSc1ccc2c(c1)C(N1CCN(CCCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=1S/C36H38N2O3S2/c1-42-30-17-18-34-31(26-30)32(25-27-11-8-9-16-33(27)43-34)38-22-20-37(21-23-38)19-10-24-41-35(39)36(40,28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-9,11-18,26,32,40H,10,19-25H2,1H3
InChIKeyBCXCEEIRMUFCFO-UHFFFAOYSA-N
MW610.85 g/mol
LogP6.64
Rot. Bonds9

About 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate

3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 12853577) has the molecular formula C36H38N2O3S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
PubChem CID12853577
Molecular FormulaC36H38N2O3S2
Molecular Weight610.85 g/mol
Exact Mass610.23
IUPAC Name3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
SMILESCSc1ccc2c(c1)C(N1CCN(CCCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=1S/C36H38N2O3S2/c1-42-30-17-18-34-31(26-30)32(25-27-11-8-9-16-33(27)43-34)38-22-20-37(21-23-38)19-10-24-41-35(39)36(40,28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-9,11-18,26,32,40H,10,19-25H2,1H3
InChIKeyBCXCEEIRMUFCFO-UHFFFAOYSA-N
XLogP6.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate (CID 12853577) is 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate is CSc1ccc2c(c1)C(N1CCN(CCCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2.
What is the InChIKey of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is BCXCEEIRMUFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3S2/c1-42-30-17-18-34-31(26-30)32(25-27-11-8-9-16-33(27)43-34)38-22-20-37(21-23-38)19-10-24-41-35(39)36(40,28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-9,11-18,26,32,40H,10,19-25H2,1H3.
What are the key properties of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate?
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 610.85 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 12853577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).