3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C24H18ClN3O3S2 — CID 70808924

IUPAC3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(-c3cnoc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChIInChI=1S/C24H18ClN3O3S2/c1-14-5-3-6-16(9-14)21-22-20(28-33(29,30)19-8-4-7-18(25)11-19)10-15(2)27-24(22)32-23(21)17-12-26-31-13-17/h3-13H,1-2H3,(H,27,28)
InChIKeyYKQDNATVIVEEKC-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.69
Rot. Bonds5

About 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 70808924) has the molecular formula C24H18ClN3O3S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID70808924
Molecular FormulaC24H18ClN3O3S2
Molecular Weight496.01 g/mol
Exact Mass495.05
IUPAC Name3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cccc(-c2c(-c3cnoc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChIInChI=1S/C24H18ClN3O3S2/c1-14-5-3-6-16(9-14)21-22-20(28-33(29,30)19-8-4-7-18(25)11-19)10-15(2)27-24(22)32-23(21)17-12-26-31-13-17/h3-13H,1-2H3,(H,27,28)
InChIKeyYKQDNATVIVEEKC-UHFFFAOYSA-N
XLogP6.69
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 70808924) is 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1cccc(-c2c(-c3cnoc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is YKQDNATVIVEEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3S2/c1-14-5-3-6-16(9-14)21-22-20(28-33(29,30)19-8-4-7-18(25)11-19)10-15(2)27-24(22)32-23(21)17-12-26-31-13-17/h3-13H,1-2H3,(H,27,28).
What are the key properties of 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 496.01 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70808924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).