ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

C20H23ClFNO6S — CID 70165869

IUPACethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OCC)CCCC2)c1Cl
InChIInChI=1S/C20H23ClFNO6S/c1-4-28-15(25)10-14-16(21)17(18(22)30-14)23(11(3)24)19(26)12-8-6-7-9-13(12)20(27)29-5-2/h4-10H2,1-3H3
InChIKeyYDHZERBYZLICRI-UHFFFAOYSA-N
MW459.92 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70165869) has the molecular formula C20H23ClFNO6S and a molecular weight of 459.92 g/mol. Its IUPAC name is ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID70165869
Molecular FormulaC20H23ClFNO6S
Molecular Weight459.92 g/mol
Exact Mass459.09
IUPAC Nameethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OCC)CCCC2)c1Cl
InChIInChI=1S/C20H23ClFNO6S/c1-4-28-15(25)10-14-16(21)17(18(22)30-14)23(11(3)24)19(26)12-8-6-7-9-13(12)20(27)29-5-2/h4-10H2,1-3H3
InChIKeyYDHZERBYZLICRI-UHFFFAOYSA-N
XLogP3.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-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 ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (CID 70165869) is ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is CCOC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OCC)CCCC2)c1Cl.
What is the InChIKey of ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is YDHZERBYZLICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO6S/c1-4-28-15(25)10-14-16(21)17(18(22)30-14)23(11(3)24)19(26)12-8-6-7-9-13(12)20(27)29-5-2/h4-10H2,1-3H3.
What are the key properties of ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 459.92 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).