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

C30H27ClFN5O4S — CID 136844131

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

ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 136844131) has the molecular formula C30H27ClFN5O4S and a molecular weight of 608.10 g/mol. Its IUPAC name is ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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-[[(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 136844131
• Molecular Formula: C30H27ClFN5O4S
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.15
• IUPAC Name: ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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(SCc4c(F)cccc4Cl)nn3[C@H]2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H27ClFN5O4S/c1-4-41-28(39)19-8-12-20(13-9-19)34-27(38)25-17(2)33-29-35-30(42-16-22-23(31)6-5-7-24(22)32)36-37(29)26(25)18-10-14-21(40-3)15-11-18/h5-15,26H,4,16H2,1-3H3,(H,34,38)(H,33,35,36)/t26-/m0/s1
• InChIKey: DNKMFXHVPLXCDH-SANMLTNESA-N
• XLogP: 6.48
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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-[[(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 136844131) is ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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-[[(7S)-2-[(2-chloro-6-fluorophenyl)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-[[(7S)-2-[(2-chloro-6-fluorophenyl)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(SCc4c(F)cccc4Cl)nn3[C@H]2c2ccc(OC)cc2)cc1.

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

The InChIKey is DNKMFXHVPLXCDH-SANMLTNESA-N. The full InChI is InChI=1S/C30H27ClFN5O4S/c1-4-41-28(39)19-8-12-20(13-9-19)34-27(38)25-17(2)33-29-35-30(42-16-22-23(31)6-5-7-24(22)32)36-37(29)26(25)18-10-14-21(40-3)15-11-18/h5-15,26H,4,16H2,1-3H3,(H,34,38)(H,33,35,36)/t26-/m0/s1.

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

ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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 608.10 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(7S)-2-[(2-chloro-6-fluorophenyl)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 136844131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).