ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate

C17H17Cl2N3O5S2 — CID 11569161

IUPACethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O5S2/c1-2-27-17(24)11-7-12(18)15(20-8-11)22-6-5-10(9-22)16(23)21-29(25,26)14-4-3-13(19)28-14/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,23)
InChIKeyBYJMWFVRKNECFT-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.96
Rot. Bonds6

About ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 11569161) has the molecular formula C17H17Cl2N3O5S2 and a molecular weight of 478.38 g/mol. Its IUPAC name is ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID11569161
Molecular FormulaC17H17Cl2N3O5S2
Molecular Weight478.38 g/mol
Exact Mass477.00
IUPAC Nameethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O5S2/c1-2-27-17(24)11-7-12(18)15(20-8-11)22-6-5-10(9-22)16(23)21-29(25,26)14-4-3-13(19)28-14/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,23)
InChIKeyBYJMWFVRKNECFT-UHFFFAOYSA-N
XLogP2.96
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 11569161) is ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is BYJMWFVRKNECFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5S2/c1-2-27-17(24)11-7-12(18)15(20-8-11)22-6-5-10(9-22)16(23)21-29(25,26)14-4-3-13(19)28-14/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,23).
What are the key properties of ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 478.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[3-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11569161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).