2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C29H23Cl2N5O5S — CID 53311109

About 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 53311109) has the molecular formula C29H23Cl2N5O5S and a molecular weight of 624.51 g/mol. Its IUPAC name is 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 53311109
• Molecular Formula: C29H23Cl2N5O5S
• Molecular Weight: 624.51 g/mol
• Exact Mass: 623.08
• IUPAC Name: 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)sc1C(=O)O
• InChI: InChI=1S/C29H23Cl2N5O5S/c1-15-25(28(39)40)42-29(33-15)34-26(37)17-12-20(31)24(13-19(17)30)41-23-8-9-32-14-18(23)27(38)36-11-10-35(16-6-7-16)21-4-2-3-5-22(21)36/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,39,40)(H,33,34,37)
• InChIKey: VFHTXADNPHVQPZ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.51
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 53311109) is 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)sc1C(=O)O.

What is the InChIKey of 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is VFHTXADNPHVQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O5S/c1-15-25(28(39)40)42-29(33-15)34-26(37)17-12-20(31)24(13-19(17)30)41-23-8-9-32-14-18(23)27(38)36-11-10-35(16-6-7-16)21-4-2-3-5-22(21)36/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,39,40)(H,33,34,37).

What are the key properties of 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?

2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 624.51 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 53311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).