ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H18ClFN4O2S2 — CID 136878327

About ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136878327) has the molecular formula C20H18ClFN4O2S2 and a molecular weight of 464.98 g/mol. Its IUPAC name is ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136878327
• Molecular Formula: C20H18ClFN4O2S2
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.05
• IUPAC Name: ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@@H]1c1cccs1
• InChI: InChI=1S/C20H18ClFN4O2S2/c1-3-28-18(27)16-11(2)23-19-24-20(25-26(19)17(16)15-5-4-8-29-15)30-10-12-6-7-13(22)9-14(12)21/h4-9,17H,3,10H2,1-2H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: QHSGIDFAGSJCOC-QGZVFWFLSA-N
• XLogP: 5.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136878327) is ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(F)cc3Cl)nn2[C@@H]1c1cccs1.

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

The InChIKey is QHSGIDFAGSJCOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S2/c1-3-28-18(27)16-11(2)23-19-24-20(25-26(19)17(16)15-5-4-8-29-15)30-10-12-6-7-13(22)9-14(12)21/h4-9,17H,3,10H2,1-2H3,(H,23,24,25)/t17-/m1/s1.

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

ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 464.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136878327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).