1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate

C20H23NO7S — CID 14415808

IUPAC1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate
SMILESCNCCCOc1cccc2c1Sc1ccccc1CC2=O.O.O=C(O)C(=O)O
InChIInChI=1S/C18H19NO2S.C2H2O4.H2O/c1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16;3-1(4)2(5)6;/h2-4,6-9,19H,5,10-12H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyHYCFVBYLKLNSPN-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.90
Rot. Bonds5

About 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate

1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate (PubChem CID 14415808) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate.

Molecular Properties

Compound Name1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate
PubChem CID14415808
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate
SMILESCNCCCOc1cccc2c1Sc1ccccc1CC2=O.O.O=C(O)C(=O)O
InChIInChI=1S/C18H19NO2S.C2H2O4.H2O/c1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16;3-1(4)2(5)6;/h2-4,6-9,19H,5,10-12H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyHYCFVBYLKLNSPN-UHFFFAOYSA-N
XLogP1.90
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate?
The IUPAC name of 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate (CID 14415808) is 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate.
What is the SMILES notation for 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate?
The canonical SMILES for 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate is CNCCCOc1cccc2c1Sc1ccccc1CC2=O.O.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate?
The InChIKey is HYCFVBYLKLNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.C2H2O4.H2O/c1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16;3-1(4)2(5)6;/h2-4,6-9,19H,5,10-12H2,1H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate?
1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate has a molecular weight of 421.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate is sourced from PubChem (CID 14415808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).