1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen

C24H30N2O3S — CID 177212408

IUPAC1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNCOCCN(C)C)C4)s1.[H][H]
InChIInChI=1S/C24H28N2O3S.H2/c1-16(27)23-8-9-24(30-23)18-4-6-20-17(12-18)5-7-22-21(20)13-19(29-22)14-25-15-28-11-10-26(2)3;/h4-9,12,19,25H,10-11,13-15H2,1-3H3;1H
InChIKeyOWCLMXAUFMRBHY-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.45
Rot. Bonds9

About 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen

1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen (PubChem CID 177212408) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen
PubChem CID177212408
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen
SMILESCC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNCOCCN(C)C)C4)s1.[H][H]
InChIInChI=1S/C24H28N2O3S.H2/c1-16(27)23-8-9-24(30-23)18-4-6-20-17(12-18)5-7-22-21(20)13-19(29-22)14-25-15-28-11-10-26(2)3;/h4-9,12,19,25H,10-11,13-15H2,1-3H3;1H
InChIKeyOWCLMXAUFMRBHY-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen (CID 177212408) is 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen is CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNCOCCN(C)C)C4)s1.[H][H].
What is the InChIKey of 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen?
The InChIKey is OWCLMXAUFMRBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S.H2/c1-16(27)23-8-9-24(30-23)18-4-6-20-17(12-18)5-7-22-21(20)13-19(29-22)14-25-15-28-11-10-26(2)3;/h4-9,12,19,25H,10-11,13-15H2,1-3H3;1H.
What are the key properties of 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen?
1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen has a molecular weight of 426.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[2-(dimethylamino)ethoxymethylamino]methyl]-1,2-dihydrobenzo[e][1]benzofuran-7-yl]thiophen-2-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 177212408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).