[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C24H28N2O4S — CID 3449142

IUPAC[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)Cc3sc4ccccc4c3C)CC2)o1
InChIInChI=1S/C24H28N2O4S/c1-17-21-6-3-4-7-22(21)31-23(17)14-24(28)26-11-5-10-25(12-13-26)15-19-8-9-20(30-19)16-29-18(2)27/h3-4,6-9H,5,10-16H2,1-2H3
InChIKeyZMWJHRURTRYAGK-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.14
Rot. Bonds6

About [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 3449142) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID3449142
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)Cc3sc4ccccc4c3C)CC2)o1
InChIInChI=1S/C24H28N2O4S/c1-17-21-6-3-4-7-22(21)31-23(17)14-24(28)26-11-5-10-25(12-13-26)15-19-8-9-20(30-19)16-29-18(2)27/h3-4,6-9H,5,10-16H2,1-2H3
InChIKeyZMWJHRURTRYAGK-UHFFFAOYSA-N
XLogP4.14
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 3449142) is [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)Cc3sc4ccccc4c3C)CC2)o1.
What is the InChIKey of [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is ZMWJHRURTRYAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17-21-6-3-4-7-22(21)31-23(17)14-24(28)26-11-5-10-25(12-13-26)15-19-8-9-20(30-19)16-29-18(2)27/h3-4,6-9H,5,10-16H2,1-2H3.
What are the key properties of [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 440.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 3449142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).