1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C31H34FN5O4S — CID 129281257

About 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 129281257) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 129281257
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: COCCCCCCCc1cccc(-c2cc3nccc(OC4=C(F)CC(NC(=O)Nc5cc(C)on5)C=C4)c3s2)n1
• InChI: InChI=1S/C31H34FN5O4S/c1-20-17-29(37-41-20)36-31(38)35-22-12-13-26(23(32)18-22)40-27-14-15-33-25-19-28(42-30(25)27)24-11-8-10-21(34-24)9-6-4-3-5-7-16-39-2/h8,10-15,17,19,22H,3-7,9,16,18H2,1-2H3,(H2,35,36,37,38)
• InChIKey: PBKMXXKYSBQPSI-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 111.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 129281257) is 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COCCCCCCCc1cccc(-c2cc3nccc(OC4=C(F)CC(NC(=O)Nc5cc(C)on5)C=C4)c3s2)n1.

What is the InChIKey of 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is PBKMXXKYSBQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-20-17-29(37-41-20)36-31(38)35-22-12-13-26(23(32)18-22)40-27-14-15-33-25-19-28(42-30(25)27)24-11-8-10-21(34-24)9-6-4-3-5-7-16-39-2/h8,10-15,17,19,22H,3-7,9,16,18H2,1-2H3,(H2,35,36,37,38).

What are the key properties of 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 591.71 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-[2-[6-(7-methoxyheptyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxycyclohexa-2,4-dien-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 129281257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).