2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C27H30ClN5O2S2 — CID 17302768

About 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 17302768) has the molecular formula C27H30ClN5O2S2 and a molecular weight of 556.16 g/mol. Its IUPAC name is 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 17302768
• Molecular Formula: C27H30ClN5O2S2
• Molecular Weight: 556.16 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C27H30ClN5O2S2/c1-4-11-33-24(6-5-12-35-22-10-8-19(28)14-18(22)3)31-32-27(33)36-16-25(34)30-26-21(15-29)20-9-7-17(2)13-23(20)37-26/h4,8,10,14,17H,1,5-7,9,11-13,16H2,2-3H3,(H,30,34)
• InChIKey: UXRDPNDZVKNAHR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.16
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 17302768) is 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is UXRDPNDZVKNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2S2/c1-4-11-33-24(6-5-12-35-22-10-8-19(28)14-18(22)3)31-32-27(33)36-16-25(34)30-26-21(15-29)20-9-7-17(2)13-23(20)37-26/h4,8,10,14,17H,1,5-7,9,11-13,16H2,2-3H3,(H,30,34).

What are the key properties of 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 556.16 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 17302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).