2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate

C32H36Cl2N2O6S — CID 18883933

About 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate

2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate (PubChem CID 18883933) has the molecular formula C32H36Cl2N2O6S and a molecular weight of 647.62 g/mol. Its IUPAC name is 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate
• PubChem CID: 18883933
• Molecular Formula: C32H36Cl2N2O6S
• Molecular Weight: 647.62 g/mol
• Exact Mass: 646.17
• IUPAC Name: 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate
• SMILES: Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)NCCOC(=O)COc2cc(C)c(Cl)c(C)c2)CCC(C)C3)cc(C)c1Cl
• InChI: InChI=1S/C32H36Cl2N2O6S/c1-17-6-7-24-25(10-17)43-32(36-26(37)15-41-22-11-18(2)29(33)19(3)12-22)28(24)31(39)35-8-9-40-27(38)16-42-23-13-20(4)30(34)21(5)14-23/h11-14,17H,6-10,15-16H2,1-5H3,(H,35,39)(H,36,37)
• InChIKey: FXFPYIVEQMHHSH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate?

The IUPAC name of 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate (CID 18883933) is 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate.

What is the SMILES notation for 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate?

The canonical SMILES for 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate is Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)NCCOC(=O)COc2cc(C)c(Cl)c(C)c2)CCC(C)C3)cc(C)c1Cl.

What is the InChIKey of 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate?

The InChIKey is FXFPYIVEQMHHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O6S/c1-17-6-7-24-25(10-17)43-32(36-26(37)15-41-22-11-18(2)29(33)19(3)12-22)28(24)31(39)35-8-9-40-27(38)16-42-23-13-20(4)30(34)21(5)14-23/h11-14,17H,6-10,15-16H2,1-5H3,(H,35,39)(H,36,37).

What are the key properties of 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate?

2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate has a molecular weight of 647.62 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-(4-chloro-3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 18883933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).