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

C18H17ClN4O5S2 — CID 68910943

IUPACethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIInChI=1S/C18H17ClN4O5S2/c1-3-28-18(25)13-6-11(7-20)16(21-10(13)2)23-8-12(9-23)17(24)22-30(26,27)15-5-4-14(19)29-15/h4-6,12H,3,8-9H2,1-2H3,(H,22,24)
InChIKeyVUULCTWERJCIOD-UHFFFAOYSA-N
MW468.94 g/mol
LogP2.09
Rot. Bonds6

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

ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 68910943) has the molecular formula C18H17ClN4O5S2 and a molecular weight of 468.94 g/mol. Its IUPAC name is ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID68910943
Molecular FormulaC18H17ClN4O5S2
Molecular Weight468.94 g/mol
Exact Mass468.03
IUPAC Nameethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIInChI=1S/C18H17ClN4O5S2/c1-3-28-18(25)13-6-11(7-20)16(21-10(13)2)23-8-12(9-23)17(24)22-30(26,27)15-5-4-14(19)29-15/h4-6,12H,3,8-9H2,1-2H3,(H,22,24)
InChIKeyVUULCTWERJCIOD-UHFFFAOYSA-N
XLogP2.09
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 68910943) is ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is VUULCTWERJCIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S2/c1-3-28-18(25)13-6-11(7-20)16(21-10(13)2)23-8-12(9-23)17(24)22-30(26,27)15-5-4-14(19)29-15/h4-6,12H,3,8-9H2,1-2H3,(H,22,24).
What are the key properties of ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 468.94 g/mol, XLogP of 2.09, 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-methylpyridine-3-carboxylate is sourced from PubChem (CID 68910943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).