N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H32N6O2S2 — CID 19723077

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19723077) has the molecular formula C27H32N6O2S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19723077
• Molecular Formula: C27H32N6O2S2
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C27H32N6O2S2/c1-5-13-32-25(21-15-36-22-14-17(2)11-12-20(21)22)29-30-27(32)37-16-23(34)28-24-18(3)31(4)33(26(24)35)19-9-7-6-8-10-19/h6-10,15,17H,5,11-14,16H2,1-4H3,(H,28,34)
• InChIKey: HWKXXLWHQNBOJN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19723077) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is HWKXXLWHQNBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S2/c1-5-13-32-25(21-15-36-22-14-17(2)11-12-20(21)22)29-30-27(32)37-16-23(34)28-24-18(3)31(4)33(26(24)35)19-9-7-6-8-10-19/h6-10,15,17H,5,11-14,16H2,1-4H3,(H,28,34).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 536.73 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19723077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).