ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate

C20H20ClN5O5S2 — CID 69402713

IUPACethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC3CC2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C
InChIInChI=1S/C20H20ClN5O5S2/c1-3-31-19(27)15-6-12(8-22)18(23-11(15)2)25-9-14-7-13(25)10-26(14)20(28)24-33(29,30)17-5-4-16(21)32-17/h4-6,13-14H,3,7,9-10H2,1-2H3,(H,24,28)
InChIKeyZVMFZNZLUQHWAV-UHFFFAOYSA-N
MW510.00 g/mol
LogP2.51
Rot. Bonds5

About ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 69402713) has the molecular formula C20H20ClN5O5S2 and a molecular weight of 510.00 g/mol. Its IUPAC name is ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID69402713
Molecular FormulaC20H20ClN5O5S2
Molecular Weight510.00 g/mol
Exact Mass509.06
IUPAC Nameethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC3CC2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C
InChIInChI=1S/C20H20ClN5O5S2/c1-3-31-19(27)15-6-12(8-22)18(23-11(15)2)25-9-14-7-13(25)10-26(14)20(28)24-33(29,30)17-5-4-16(21)32-17/h4-6,13-14H,3,7,9-10H2,1-2H3,(H,24,28)
InChIKeyZVMFZNZLUQHWAV-UHFFFAOYSA-N
XLogP2.51
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 69402713) is ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC3CC2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C.
What is the InChIKey of ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is ZVMFZNZLUQHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S2/c1-3-31-19(27)15-6-12(8-22)18(23-11(15)2)25-9-14-7-13(25)10-26(14)20(28)24-33(29,30)17-5-4-16(21)32-17/h4-6,13-14H,3,7,9-10H2,1-2H3,(H,24,28).
What are the key properties of ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 510.00 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 69402713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).