(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28ClN5O4S — CID 136709174

About (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136709174) has the molecular formula C29H28ClN5O4S and a molecular weight of 578.09 g/mol. Its IUPAC name is (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136709174
• Molecular Formula: C29H28ClN5O4S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.16
• IUPAC Name: (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C29H28ClN5O4S/c1-17-24(27(36)32-21-13-7-8-14-22(21)37-2)25(19-11-9-15-23(38-3)26(19)39-4)35-28(31-17)33-29(34-35)40-16-18-10-5-6-12-20(18)30/h5-15,25H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t25-/m0/s1
• InChIKey: OXLGTBZSTQSQNC-VWLOTQADSA-N
• XLogP: 6.18
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136709174) is (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1cccc(OC)c1OC.

What is the InChIKey of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OXLGTBZSTQSQNC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28ClN5O4S/c1-17-24(27(36)32-21-13-7-8-14-22(21)37-2)25(19-11-9-15-23(38-3)26(19)39-4)35-28(31-17)33-29(34-35)40-16-18-10-5-6-12-20(18)30/h5-15,25H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t25-/m0/s1.

What are the key properties of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 578.09 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136709174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).