2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate

C30H30Cl4N2O6S — CID 18883925

About 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate

2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate (PubChem CID 18883925) has the molecular formula C30H30Cl4N2O6S and a molecular weight of 688.46 g/mol. Its IUPAC name is 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 18883925
• Molecular Formula: C30H30Cl4N2O6S
• Molecular Weight: 688.46 g/mol
• Exact Mass: 686.06
• IUPAC Name: 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2cc(Cl)c(OCC)c(Cl)c2)CCC(C)C3)cc1Cl
• InChI: InChI=1S/C30H30Cl4N2O6S/c1-4-40-25-19(31)11-16(12-20(25)32)27(37)36-29-24(18-7-6-15(3)10-23(18)43-29)28(38)35-8-9-42-30(39)17-13-21(33)26(41-5-2)22(34)14-17/h11-15H,4-10H2,1-3H3,(H,35,38)(H,36,37)
• InChIKey: MTUVGMYUZMVHKT-UHFFFAOYSA-N
• XLogP: 8.12
• 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	688.46
LogP ≤ 5	8.12
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-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate (CID 18883925) is 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate.

What is the SMILES notation for 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate?

The canonical SMILES for 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate is CCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCCOC(=O)c2cc(Cl)c(OCC)c(Cl)c2)CCC(C)C3)cc1Cl.

What is the InChIKey of 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate?

The InChIKey is MTUVGMYUZMVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl4N2O6S/c1-4-40-25-19(31)11-16(12-20(25)32)27(37)36-29-24(18-7-6-15(3)10-23(18)43-29)28(38)35-8-9-42-30(39)17-13-21(33)26(41-5-2)22(34)14-17/h11-15H,4-10H2,1-3H3,(H,35,38)(H,36,37).

What are the key properties of 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate?

2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 688.46 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 18883925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).