N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide

C29H29FN4O4S2 — CID 71098033

About N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide

N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide (PubChem CID 71098033) has the molecular formula C29H29FN4O4S2 and a molecular weight of 580.71 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide
• PubChem CID: 71098033
• Molecular Formula: C29H29FN4O4S2
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.16
• IUPAC Name: N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide
• SMILES: CCNCC#Cc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccc(C(=O)NC(C)(C)C)cc4)cc3F)c2s1
• InChI: InChI=1S/C29H29FN4O4S2/c1-5-31-15-6-7-21-18-24-27(39-21)26(14-16-32-24)38-25-13-10-20(17-23(25)30)34-40(36,37)22-11-8-19(9-12-22)28(35)33-29(2,3)4/h8-14,16-18,31,34H,5,15H2,1-4H3,(H,33,35)
• InChIKey: DYTWTWJRNZHTGE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide?

The IUPAC name of N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide (CID 71098033) is N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide.

What is the SMILES notation for N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide?

The canonical SMILES for N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide is CCNCC#Cc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccc(C(=O)NC(C)(C)C)cc4)cc3F)c2s1.

What is the InChIKey of N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide?

The InChIKey is DYTWTWJRNZHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S2/c1-5-31-15-6-7-21-18-24-27(39-21)26(14-16-32-24)38-25-13-10-20(17-23(25)30)34-40(36,37)22-11-8-19(9-12-22)28(35)33-29(2,3)4/h8-14,16-18,31,34H,5,15H2,1-4H3,(H,33,35).

What are the key properties of N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide?

N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide has a molecular weight of 580.71 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[4-[2-[3-(ethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]sulfamoyl]benzamide is sourced from PubChem (CID 71098033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).