6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide

C14H11ClF2N4O3S2 — CID 164908348

IUPAC6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2csc3nc(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C14H11ClF2N4O3S2/c1-24-12-7(4-11(16)17)5-18-14(20-12)21-26(22,23)9-6-25-13-8(9)2-3-10(15)19-13/h2-3,5-6,11H,4H2,1H3,(H,18,20,21)
InChIKeyNUKRZIFGBFTKAE-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.36
Rot. Bonds6

About 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide

6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908348) has the molecular formula C14H11ClF2N4O3S2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide
PubChem CID164908348
Molecular FormulaC14H11ClF2N4O3S2
Molecular Weight420.85 g/mol
Exact Mass419.99
IUPAC Name6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2csc3nc(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C14H11ClF2N4O3S2/c1-24-12-7(4-11(16)17)5-18-14(20-12)21-26(22,23)9-6-25-13-8(9)2-3-10(15)19-13/h2-3,5-6,11H,4H2,1H3,(H,18,20,21)
InChIKeyNUKRZIFGBFTKAE-UHFFFAOYSA-N
XLogP3.36
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide (CID 164908348) is 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2csc3nc(Cl)ccc23)ncc1CC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide?
The InChIKey is NUKRZIFGBFTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4O3S2/c1-24-12-7(4-11(16)17)5-18-14(20-12)21-26(22,23)9-6-25-13-8(9)2-3-10(15)19-13/h2-3,5-6,11H,4H2,1H3,(H,18,20,21).
What are the key properties of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide?
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide has a molecular weight of 420.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]thieno[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).