N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide

C17H17ClF2N4OS2 — CID 164908313

About N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide

N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide (PubChem CID 164908313) has the molecular formula C17H17ClF2N4OS2 and a molecular weight of 430.93 g/mol. Its IUPAC name is N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide.

Molecular Properties

• Compound Name: N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide
• PubChem CID: 164908313
• Molecular Formula: C17H17ClF2N4OS2
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.05
• IUPAC Name: N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide
• SMILES: CCC(C)c1nc(NS(=O)c2csc3nc(Cl)ccc23)ncc1CC(F)F
• InChI: InChI=1S/C17H17ClF2N4OS2/c1-3-9(2)15-10(6-14(19)20)7-21-17(23-15)24-27(25)12-8-26-16-11(12)4-5-13(18)22-16/h4-5,7-9,14H,3,6H2,1-2H3,(H,21,23,24)
• InChIKey: RZGBMBYSSVPILX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide?

The IUPAC name of N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide (CID 164908313) is N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide.

What is the SMILES notation for N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide?

The canonical SMILES for N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide is CCC(C)c1nc(NS(=O)c2csc3nc(Cl)ccc23)ncc1CC(F)F.

What is the InChIKey of N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide?

The InChIKey is RZGBMBYSSVPILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4OS2/c1-3-9(2)15-10(6-14(19)20)7-21-17(23-15)24-27(25)12-8-26-16-11(12)4-5-13(18)22-16/h4-5,7-9,14H,3,6H2,1-2H3,(H,21,23,24).

What are the key properties of N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide?

N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide has a molecular weight of 430.93 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-butan-2-yl-5-(2,2-difluoroethyl)pyrimidin-2-yl]-6-chlorothieno[2,3-b]pyridine-3-sulfinamide is sourced from PubChem (CID 164908313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).