[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C20H17FN2O4S — CID 8539425

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cc3cc(F)ccc3s2)c1
InChIInChI=1S/C20H17FN2O4S/c1-2-22-19(25)12-4-3-5-15(9-12)23-18(24)11-27-20(26)17-10-13-8-14(21)6-7-16(13)28-17/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyYTFUSRZHPSLLBS-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.59
Rot. Bonds6

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8539425) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8539425
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cc3cc(F)ccc3s2)c1
InChIInChI=1S/C20H17FN2O4S/c1-2-22-19(25)12-4-3-5-15(9-12)23-18(24)11-27-20(26)17-10-13-8-14(21)6-7-16(13)28-17/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24)
InChIKeyYTFUSRZHPSLLBS-UHFFFAOYSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate 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 [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8539425) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2cc3cc(F)ccc3s2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YTFUSRZHPSLLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-2-22-19(25)12-4-3-5-15(9-12)23-18(24)11-27-20(26)17-10-13-8-14(21)6-7-16(13)28-17/h3-10H,2,11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8539425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).