2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27ClN2O3S — CID 4536236

About 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4536236) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4536236
• Molecular Formula: C22H27ClN2O3S
• Molecular Weight: 434.99 g/mol
• Exact Mass: 434.14
• IUPAC Name: 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc(C)c1Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-12-6-7-16-17(9-12)29-22(19(16)21(24)27)25-18(26)5-4-8-28-15-10-13(2)20(23)14(3)11-15/h10-12H,4-9H2,1-3H3,(H2,24,27)(H,25,26)
• InChIKey: SRDQFESQTFMWKY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.99
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4536236) is 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc(C)c1Cl.

What is the InChIKey of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SRDQFESQTFMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-12-6-7-16-17(9-12)29-22(19(16)21(24)27)25-18(26)5-4-8-28-15-10-13(2)20(23)14(3)11-15/h10-12H,4-9H2,1-3H3,(H2,24,27)(H,25,26).

What are the key properties of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4536236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).