1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

C16H23NO2S — CID 78782624

IUPAC1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCCCCC2)c(C)s1
InChIInChI=1S/C16H23NO2S/c1-12-11-14(13(2)20-12)15(18)7-8-16(19)17-9-5-3-4-6-10-17/h11H,3-10H2,1-2H3
InChIKeyVSODDMQOIYWGCO-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.73
Rot. Bonds4

About 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (PubChem CID 78782624) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
PubChem CID78782624
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCCCCC2)c(C)s1
InChIInChI=1S/C16H23NO2S/c1-12-11-14(13(2)20-12)15(18)7-8-16(19)17-9-5-3-4-6-10-17/h11H,3-10H2,1-2H3
InChIKeyVSODDMQOIYWGCO-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (CID 78782624) is 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCCCCC2)c(C)s1.
What is the InChIKey of 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The InChIKey is VSODDMQOIYWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-11-14(13(2)20-12)15(18)7-8-16(19)17-9-5-3-4-6-10-17/h11H,3-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione has a molecular weight of 293.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 78782624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).