2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide

C23H23FN2O3S2 — CID 57495747

IUPAC2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide
SMILESCOCC#CC(C)(C)NC(=O)C(C)(S)Oc1cc2cc(-c3ccsc3)cnc2cc1F
InChIInChI=1S/C23H23FN2O3S2/c1-22(2,7-5-8-28-4)26-21(27)23(3,30)29-20-11-16-10-17(15-6-9-31-14-15)13-25-19(16)12-18(20)24/h6,9-14,30H,8H2,1-4H3,(H,26,27)
InChIKeySOQQKJLABAXHPJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.67
Rot. Bonds6

About 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide

2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide (PubChem CID 57495747) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide.

Molecular Properties

Compound Name2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide
PubChem CID57495747
Molecular FormulaC23H23FN2O3S2
Molecular Weight458.58 g/mol
Exact Mass458.11
IUPAC Name2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide
SMILESCOCC#CC(C)(C)NC(=O)C(C)(S)Oc1cc2cc(-c3ccsc3)cnc2cc1F
InChIInChI=1S/C23H23FN2O3S2/c1-22(2,7-5-8-28-4)26-21(27)23(3,30)29-20-11-16-10-17(15-6-9-31-14-15)13-25-19(16)12-18(20)24/h6,9-14,30H,8H2,1-4H3,(H,26,27)
InChIKeySOQQKJLABAXHPJ-UHFFFAOYSA-N
XLogP4.67
TPSA60.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide?
The IUPAC name of 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide (CID 57495747) is 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide.
What is the SMILES notation for 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide?
The canonical SMILES for 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide is COCC#CC(C)(C)NC(=O)C(C)(S)Oc1cc2cc(-c3ccsc3)cnc2cc1F.
What is the InChIKey of 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide?
The InChIKey is SOQQKJLABAXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-22(2,7-5-8-28-4)26-21(27)23(3,30)29-20-11-16-10-17(15-6-9-31-14-15)13-25-19(16)12-18(20)24/h6,9-14,30H,8H2,1-4H3,(H,26,27).
What are the key properties of 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide?
2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide has a molecular weight of 458.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-thiophen-3-ylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-sulfanylpropanamide is sourced from PubChem (CID 57495747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).