1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone

C22H19ClN2O3S2 — CID 11442521

IUPAC1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2scc(S(C)(=O)=O)c2Cl)cc1
InChIInChI=1S/C22H19ClN2O3S2/c1-13-4-7-15(8-5-13)21-16(25-11-14(2)6-9-19(25)24-21)10-17(26)22-20(23)18(12-29-22)30(3,27)28/h4-9,11-12H,10H2,1-3H3
InChIKeyYSWFVBJUIXCRRD-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone

1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone (PubChem CID 11442521) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone
PubChem CID11442521
Molecular FormulaC22H19ClN2O3S2
Molecular Weight458.99 g/mol
Exact Mass458.05
IUPAC Name1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2scc(S(C)(=O)=O)c2Cl)cc1
InChIInChI=1S/C22H19ClN2O3S2/c1-13-4-7-15(8-5-13)21-16(25-11-14(2)6-9-19(25)24-21)10-17(26)22-20(23)18(12-29-22)30(3,27)28/h4-9,11-12H,10H2,1-3H3
InChIKeyYSWFVBJUIXCRRD-UHFFFAOYSA-N
XLogP5.16
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone?
The IUPAC name of 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone (CID 11442521) is 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone is Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2scc(S(C)(=O)=O)c2Cl)cc1.
What is the InChIKey of 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone?
The InChIKey is YSWFVBJUIXCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-13-4-7-15(8-5-13)21-16(25-11-14(2)6-9-19(25)24-21)10-17(26)22-20(23)18(12-29-22)30(3,27)28/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone?
1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone has a molecular weight of 458.99 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfonylthiophen-2-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone is sourced from PubChem (CID 11442521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).