3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid

C24H30N2O8S2 — CID 3058157

IUPAC3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid
SMILESCS(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4S2.C2H2O4/c1-30(27,28)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)26)24-12-10-23(11-13-24)9-4-14-25;3-1(4)2(5)6/h2-3,5-8,16,20,25H,4,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLEFNTMCGABNCMO-UHFFFAOYSA-N
MW538.64 g/mol
LogP1.01
Rot. Bonds5

About 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid

3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid (PubChem CID 3058157) has the molecular formula C24H30N2O8S2 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid.

Molecular Properties

Compound Name3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid
PubChem CID3058157
Molecular FormulaC24H30N2O8S2
Molecular Weight538.64 g/mol
Exact Mass538.14
IUPAC Name3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid
SMILESCS(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4S2.C2H2O4/c1-30(27,28)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)26)24-12-10-23(11-13-24)9-4-14-25;3-1(4)2(5)6/h2-3,5-8,16,20,25H,4,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLEFNTMCGABNCMO-UHFFFAOYSA-N
XLogP1.01
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid?
The IUPAC name of 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid (CID 3058157) is 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid.
What is the SMILES notation for 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid?
The canonical SMILES for 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid is CS(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2=O.O=C(O)C(=O)O.
What is the InChIKey of 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid?
The InChIKey is LEFNTMCGABNCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2.C2H2O4/c1-30(27,28)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)26)24-12-10-23(11-13-24)9-4-14-25;3-1(4)2(5)6/h2-3,5-8,16,20,25H,4,9-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid?
3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid has a molecular weight of 538.64 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;oxalic acid is sourced from PubChem (CID 3058157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).