ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C30H28ClN5O4S — CID 135416450

About ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 135416450) has the molecular formula C30H28ClN5O4S and a molecular weight of 590.11 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 135416450
• Molecular Formula: C30H28ClN5O4S
• Molecular Weight: 590.11 g/mol
• Exact Mass: 589.16
• IUPAC Name: ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn3C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H28ClN5O4S/c1-4-40-28(38)21-7-13-23(14-8-21)33-27(37)25-18(2)32-29-34-30(41-17-19-5-11-22(31)12-6-19)35-36(29)26(25)20-9-15-24(39-3)16-10-20/h5-16,26H,4,17H2,1-3H3,(H,33,37)(H,32,34,35)
• InChIKey: HSQDWHZHFUEBAZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.11
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 135416450) is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn3C2c2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The InChIKey is HSQDWHZHFUEBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4S/c1-4-40-28(38)21-7-13-23(14-8-21)33-27(37)25-18(2)32-29-34-30(41-17-19-5-11-22(31)12-6-19)35-36(29)26(25)20-9-15-24(39-3)16-10-20/h5-16,26H,4,17H2,1-3H3,(H,33,37)(H,32,34,35).

What are the key properties of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 590.11 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135416450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).