4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C29H27N5O4S — CID 136774229

About 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 136774229) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 136774229
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H27N5O4S/c1-17-7-6-8-19(15-17)16-39-29-32-28-30-18(2)24(26(35)31-22-9-4-5-10-23(22)38-3)25(34(28)33-29)20-11-13-21(14-12-20)27(36)37/h4-15,25H,16H2,1-3H3,(H,31,35)(H,36,37)(H,30,32,33)/t25-/m0/s1
• InChIKey: VAZMOEYDKUHKTC-VWLOTQADSA-N
• XLogP: 5.51
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 136774229) is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The InChIKey is VAZMOEYDKUHKTC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-17-7-6-8-19(15-17)16-39-29-32-28-30-18(2)24(26(35)31-22-9-4-5-10-23(22)38-3)25(34(28)33-29)20-11-13-21(14-12-20)27(36)37/h4-15,25H,16H2,1-3H3,(H,31,35)(H,36,37)(H,30,32,33)/t25-/m0/s1.

What are the key properties of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 136774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).