(E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine

C23H30FN5O2S2 — CID 178094131

About (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine

(E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine (PubChem CID 178094131) has the molecular formula C23H30FN5O2S2 and a molecular weight of 491.66 g/mol. Its IUPAC name is (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine.

Molecular Properties

• Compound Name: (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine
• PubChem CID: 178094131
• Molecular Formula: C23H30FN5O2S2
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.18
• IUPAC Name: (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine
• SMILES: CCOc1cc2ncc(-c3cc(F)c(OC)c(NS/C(=C/NC)CN)c3)n2cc1SC(C)C
• InChI: InChI=1S/C23H30FN5O2S2/c1-6-31-20-9-22-27-12-19(29(22)13-21(20)32-14(2)3)15-7-17(24)23(30-5)18(8-15)28-33-16(10-25)11-26-4/h7-9,11-14,26,28H,6,10,25H2,1-5H3/b16-11+
• InChIKey: UWAMVRLSOBKMGQ-LFIBNONCSA-N
• XLogP: 5.13
• TPSA: 85.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine?

The IUPAC name of (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine (CID 178094131) is (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine.

What is the SMILES notation for (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine?

The canonical SMILES for (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine is CCOc1cc2ncc(-c3cc(F)c(OC)c(NS/C(=C/NC)CN)c3)n2cc1SC(C)C.

What is the InChIKey of (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine?

The InChIKey is UWAMVRLSOBKMGQ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H30FN5O2S2/c1-6-31-20-9-22-27-12-19(29(22)13-21(20)32-14(2)3)15-7-17(24)23(30-5)18(8-15)28-33-16(10-25)11-26-4/h7-9,11-14,26,28H,6,10,25H2,1-5H3/b16-11+.

What are the key properties of (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine?

(E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine has a molecular weight of 491.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-(7-ethoxy-6-propan-2-ylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methoxyanilino]sulfanyl-N-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 178094131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).