ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C19H20ClN5O5S2 — CID 11569565

IUPACethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIInChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)
InChIKeyVHZYXGNZMRAFNP-UHFFFAOYSA-N
MW497.99 g/mol
LogP2.37
Rot. Bonds5

About ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 11569565) has the molecular formula C19H20ClN5O5S2 and a molecular weight of 497.99 g/mol. Its IUPAC name is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID11569565
Molecular FormulaC19H20ClN5O5S2
Molecular Weight497.99 g/mol
Exact Mass497.06
IUPAC Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIInChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)
InChIKeyVHZYXGNZMRAFNP-UHFFFAOYSA-N
XLogP2.37
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 11569565) is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is VHZYXGNZMRAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27).
What are the key properties of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 497.99 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 11569565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).