1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione

C15H16N2O2S — CID 65450506

IUPAC1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc3sccc3c2)C1=O
InChIInChI=1S/C15H16N2O2S/c1-2-12-15(19)17(7-5-14(18)16-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,6,8-9,12H,2,5,7H2,1H3,(H,16,18)
InChIKeyNVXANDFDQBROCL-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.53
Rot. Bonds2

About 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione

1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 65450506) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID65450506
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc3sccc3c2)C1=O
InChIInChI=1S/C15H16N2O2S/c1-2-12-15(19)17(7-5-14(18)16-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,6,8-9,12H,2,5,7H2,1H3,(H,16,18)
InChIKeyNVXANDFDQBROCL-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione (CID 65450506) is 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2ccc3sccc3c2)C1=O.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is NVXANDFDQBROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-12-15(19)17(7-5-14(18)16-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,6,8-9,12H,2,5,7H2,1H3,(H,16,18).
What are the key properties of 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione?
1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 65450506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).