ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H29N5O4S — CID 135934117

About ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135934117) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135934117
• Molecular Formula: C22H29N5O4S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.19
• IUPAC Name: ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C22H29N5O4S/c1-6-26(7-2)16-11-9-15(10-12-16)19-18(20(29)31-8-3)14(4)23-21-24-22(25-27(19)21)32-13-17(28)30-5/h9-12,19H,6-8,13H2,1-5H3,(H,23,24,25)/t19-/m0/s1
• InChIKey: ZNLSTHIVMMFOAH-IBGZPJMESA-N
• XLogP: 3.24
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135934117) is ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(N(CC)CC)cc1.

What is the InChIKey of ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZNLSTHIVMMFOAH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-6-26(7-2)16-11-9-15(10-12-16)19-18(20(29)31-8-3)14(4)23-21-24-22(25-27(19)21)32-13-17(28)30-5/h9-12,19H,6-8,13H2,1-5H3,(H,23,24,25)/t19-/m0/s1.

What are the key properties of ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-[4-(diethylamino)phenyl]-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135934117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).