[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C20H21ClN4O5S2 — CID 55448359

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)n1
InChIInChI=1S/C20H21ClN4O5S2/c1-12-10-13(2)25(24-12)18-7-5-15(21)19(23-18)20(27)30-11-16(26)17-6-4-14(31-17)8-9-22-32(3,28)29/h4-7,10,22H,8-9,11H2,1-3H3
InChIKeyRDRXIIJFUMOYMZ-UHFFFAOYSA-N
MW497.00 g/mol
LogP2.73
Rot. Bonds9

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55448359) has the molecular formula C20H21ClN4O5S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55448359
Molecular FormulaC20H21ClN4O5S2
Molecular Weight497.00 g/mol
Exact Mass496.06
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)n1
InChIInChI=1S/C20H21ClN4O5S2/c1-12-10-13(2)25(24-12)18-7-5-15(21)19(23-18)20(27)30-11-16(26)17-6-4-14(31-17)8-9-22-32(3,28)29/h4-7,10,22H,8-9,11H2,1-3H3
InChIKeyRDRXIIJFUMOYMZ-UHFFFAOYSA-N
XLogP2.73
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55448359) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)n1.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is RDRXIIJFUMOYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S2/c1-12-10-13(2)25(24-12)18-7-5-15(21)19(23-18)20(27)30-11-16(26)17-6-4-14(31-17)8-9-22-32(3,28)29/h4-7,10,22H,8-9,11H2,1-3H3.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55448359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).