N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide

C18H17BrN2O2S2 — CID 70808920

IUPACN-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide
SMILESCc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)C4CC4)c23)c1
InChIInChI=1S/C18H17BrN2O2S2/c1-10-4-3-5-12(8-10)15-16-14(21-25(22,23)13-6-7-13)9-11(2)20-18(16)24-17(15)19/h3-5,8-9,13H,6-7H2,1-2H3,(H,20,21)
InChIKeyRJUIWETUMFSXMU-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.25
Rot. Bonds4

About N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide

N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide (PubChem CID 70808920) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide
PubChem CID70808920
Molecular FormulaC18H17BrN2O2S2
Molecular Weight437.38 g/mol
Exact Mass435.99
IUPAC NameN-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide
SMILESCc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)C4CC4)c23)c1
InChIInChI=1S/C18H17BrN2O2S2/c1-10-4-3-5-12(8-10)15-16-14(21-25(22,23)13-6-7-13)9-11(2)20-18(16)24-17(15)19/h3-5,8-9,13H,6-7H2,1-2H3,(H,20,21)
InChIKeyRJUIWETUMFSXMU-UHFFFAOYSA-N
XLogP5.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide (CID 70808920) is N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide is Cc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)C4CC4)c23)c1.
What is the InChIKey of N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide?
The InChIKey is RJUIWETUMFSXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c1-10-4-3-5-12(8-10)15-16-14(21-25(22,23)13-6-7-13)9-11(2)20-18(16)24-17(15)19/h3-5,8-9,13H,6-7H2,1-2H3,(H,20,21).
What are the key properties of N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide?
N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide has a molecular weight of 437.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 70808920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).