diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H30N2O5S — CID 1183193

IUPACdiethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2CCCCCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H30N2O5S/c1-4-26-19(24)16-14(3)17(20(25)27-5-2)28-18(16)21-15(23)10-13-22-11-8-6-7-9-12-22/h4-13H2,1-3H3,(H,21,23)
InChIKeyFWMGJOMHHMSLRH-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.61
Rot. Bonds8

About diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1183193) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1183193
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Namediethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2CCCCCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H30N2O5S/c1-4-26-19(24)16-14(3)17(20(25)27-5-2)28-18(16)21-15(23)10-13-22-11-8-6-7-9-12-22/h4-13H2,1-3H3,(H,21,23)
InChIKeyFWMGJOMHHMSLRH-UHFFFAOYSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 1183193) is diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCN2CCCCCC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FWMGJOMHHMSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-4-26-19(24)16-14(3)17(20(25)27-5-2)28-18(16)21-15(23)10-13-22-11-8-6-7-9-12-22/h4-13H2,1-3H3,(H,21,23).
What are the key properties of diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-(azepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1183193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).