N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide

C26H18F2N4O4S — CID 146576135

About N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide

N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide (PubChem CID 146576135) has the molecular formula C26H18F2N4O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 146576135
• Molecular Formula: C26H18F2N4O4S
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.10
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nnc(C)o4)cc23)c1
• InChI: InChI=1S/C26H18F2N4O4S/c1-4-23(33)29-15-6-8-20(36-21-7-5-14(27)9-19(21)28)16(10-15)18-12-32(3)26(34)24-17(18)11-22(37-24)25-31-30-13(2)35-25/h4-12H,1H2,2-3H3,(H,29,33)
• InChIKey: ZSYRZMNPULGAKF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide (CID 146576135) is N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3sc(-c4nnc(C)o4)cc23)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide?

The InChIKey is ZSYRZMNPULGAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4S/c1-4-23(33)29-15-6-8-20(36-21-7-5-14(27)9-19(21)28)16(10-15)18-12-32(3)26(34)24-17(18)11-22(37-24)25-31-30-13(2)35-25/h4-12H,1H2,2-3H3,(H,29,33).

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide?

N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide has a molecular weight of 520.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).