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

C26H30N6O2S2 — CID 19722560

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722560) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722560
• Molecular Formula: C26H30N6O2S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1c(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H30N6O2S2/c1-16(2)31-24(20-14-35-21-13-9-8-12-19(20)21)28-29-26(31)36-15-22(33)27-23-17(3)30(4)32(25(23)34)18-10-6-5-7-11-18/h5-7,10-11,14,16H,8-9,12-13,15H2,1-4H3,(H,27,33)
• InChIKey: HSNRQHOYTDROQX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.99
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-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722560) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-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-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is HSNRQHOYTDROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c1-16(2)31-24(20-14-35-21-13-9-8-12-19(20)21)28-29-26(31)36-15-22(33)27-23-17(3)30(4)32(25(23)34)18-10-6-5-7-11-18/h5-7,10-11,14,16H,8-9,12-13,15H2,1-4H3,(H,27,33).

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 522.70 g/mol, XLogP of 4.99, 7 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-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).