ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C18H14ClF3N4O5S2 — CID 24794612

IUPACethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O5S2/c1-2-31-17(28)11-5-9(6-23)15(24-14(11)18(20,21)22)26-7-10(8-26)16(27)25-33(29,30)13-4-3-12(19)32-13/h3-5,10H,2,7-8H2,1H3,(H,25,27)
InChIKeyWNXPTUQAFZRDBV-UHFFFAOYSA-N
MW522.91 g/mol
LogP2.80
Rot. Bonds6

About ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24794612) has the molecular formula C18H14ClF3N4O5S2 and a molecular weight of 522.91 g/mol. Its IUPAC name is ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24794612
Molecular FormulaC18H14ClF3N4O5S2
Molecular Weight522.91 g/mol
Exact Mass522.00
IUPAC Nameethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O5S2/c1-2-31-17(28)11-5-9(6-23)15(24-14(11)18(20,21)22)26-7-10(8-26)16(27)25-33(29,30)13-4-3-12(19)32-13/h3-5,10H,2,7-8H2,1H3,(H,25,27)
InChIKeyWNXPTUQAFZRDBV-UHFFFAOYSA-N
XLogP2.80
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-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 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24794612) is ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WNXPTUQAFZRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O5S2/c1-2-31-17(28)11-5-9(6-23)15(24-14(11)18(20,21)22)26-7-10(8-26)16(27)25-33(29,30)13-4-3-12(19)32-13/h3-5,10H,2,7-8H2,1H3,(H,25,27).
What are the key properties of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 522.91 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).