N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide

C23H24N2O3S — CID 45170130

IUPACN-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide
SMILESCC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNC(=O)CN(C)C)C4)s1
InChIInChI=1S/C23H24N2O3S/c1-14(26)21-8-9-22(29-21)16-4-6-18-15(10-16)5-7-20-19(18)11-17(28-20)12-24-23(27)13-25(2)3/h4-10,17H,11-13H2,1-3H3,(H,24,27)
InChIKeyWKSGMSTYHXWBLH-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.75
Rot. Bonds6

About N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide

N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide (PubChem CID 45170130) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide
PubChem CID45170130
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide
SMILESCC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNC(=O)CN(C)C)C4)s1
InChIInChI=1S/C23H24N2O3S/c1-14(26)21-8-9-22(29-21)16-4-6-18-15(10-16)5-7-20-19(18)11-17(28-20)12-24-23(27)13-25(2)3/h4-10,17H,11-13H2,1-3H3,(H,24,27)
InChIKeyWKSGMSTYHXWBLH-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide (CID 45170130) is N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide is CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)OC(CNC(=O)CN(C)C)C4)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide?
The InChIKey is WKSGMSTYHXWBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-14(26)21-8-9-22(29-21)16-4-6-18-15(10-16)5-7-20-19(18)11-17(28-20)12-24-23(27)13-25(2)3/h4-10,17H,11-13H2,1-3H3,(H,24,27).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide?
N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide has a molecular weight of 408.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 45170130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).