ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate

C29H24Cl2N6O5S — CID 53311182

About ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 53311182) has the molecular formula C29H24Cl2N6O5S and a molecular weight of 639.52 g/mol. Its IUPAC name is ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 53311182
• Molecular Formula: C29H24Cl2N6O5S
• Molecular Weight: 639.52 g/mol
• Exact Mass: 638.09
• IUPAC Name: ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nnc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)s1
• InChI: InChI=1S/C29H24Cl2N6O5S/c1-2-41-28(40)26-34-35-29(43-26)33-25(38)17-13-20(31)24(14-19(17)30)42-23-9-10-32-15-18(23)27(39)37-12-11-36(16-7-8-16)21-5-3-4-6-22(21)37/h3-6,9-10,13-16H,2,7-8,11-12H2,1H3,(H,33,35,38)
• InChIKey: DALCARNYFROBSD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate (CID 53311182) is ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)s1.

What is the InChIKey of ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is DALCARNYFROBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O5S/c1-2-41-28(40)26-34-35-29(43-26)33-25(38)17-13-20(31)24(14-19(17)30)42-23-9-10-32-15-18(23)27(39)37-12-11-36(16-7-8-16)21-5-3-4-6-22(21)37/h3-6,9-10,13-16H,2,7-8,11-12H2,1H3,(H,33,35,38).

What are the key properties of ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate?

ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 639.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 53311182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).