6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride

C27H24ClFN2O4S — CID 143009861

About 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride

6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride (PubChem CID 143009861) has the molecular formula C27H24ClFN2O4S and a molecular weight of 527.02 g/mol. Its IUPAC name is 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride.

Molecular Properties

• Compound Name: 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride
• PubChem CID: 143009861
• Molecular Formula: C27H24ClFN2O4S
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.11
• IUPAC Name: 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride
• SMILES: CCCCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)Cl)cccc5c4F)c3s2)C1
• InChI: InChI=1S/C27H24ClFN2O4S/c1-2-3-13-34-16-10-12-31(15-16)27(33)23-14-20-25(36-23)22(9-11-30-20)35-21-8-7-17-18(24(21)29)5-4-6-19(17)26(28)32/h4-9,11,14,16H,2-3,10,12-13,15H2,1H3/t16-/m0/s1
• InChIKey: GJTRPDJPIRMNRA-INIZCTEOSA-N
• XLogP: 6.79
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?

The IUPAC name of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride (CID 143009861) is 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride.

What is the SMILES notation for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?

The canonical SMILES for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride is CCCCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)Cl)cccc5c4F)c3s2)C1.

What is the InChIKey of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?

The InChIKey is GJTRPDJPIRMNRA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24ClFN2O4S/c1-2-3-13-34-16-10-12-31(15-16)27(33)23-14-20-25(36-23)22(9-11-30-20)35-21-8-7-17-18(24(21)29)5-4-6-19(17)26(28)32/h4-9,11,14,16H,2-3,10,12-13,15H2,1H3/t16-/m0/s1.

What are the key properties of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?

6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride has a molecular weight of 527.02 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride is sourced from PubChem (CID 143009861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).