N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

C24H23F2N3O5S — CID 155058251

About N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 155058251) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 155058251
• Molecular Formula: C24H23F2N3O5S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCOCC1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)sc2n1
• InChI: InChI=1S/C24H23F2N3O5S/c1-4-19(30)28-13-7-8-34-11-14(13)27-18-6-5-12-9-17(35-24(12)29-18)23(31)20-21(25)15(32-2)10-16(33-3)22(20)26/h4-6,9-10,13-14H,1,7-8,11H2,2-3H3,(H,27,29)(H,28,30)
• InChIKey: IFDBVRAITASCBD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 155058251) is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)sc2n1.

What is the InChIKey of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is IFDBVRAITASCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c1-4-19(30)28-13-7-8-34-11-14(13)27-18-6-5-12-9-17(35-24(12)29-18)23(31)20-21(25)15(32-2)10-16(33-3)22(20)26/h4-6,9-10,13-14H,1,7-8,11H2,2-3H3,(H,27,29)(H,28,30).

What are the key properties of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 503.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)thieno[2,3-b]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 155058251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).