ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26Cl2N2O5S — CID 5218772

About ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5218772) has the molecular formula C27H26Cl2N2O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5218772
• Molecular Formula: C27H26Cl2N2O5S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.09
• IUPAC Name: ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C27H26Cl2N2O5S/c1-3-35-27(34)24-19-10-4-15(2)12-22(19)37-26(24)31-23(32)14-36-18-8-5-16(6-9-18)25(33)30-21-13-17(28)7-11-20(21)29/h5-9,11,13,15H,3-4,10,12,14H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: NWZBSOSMTFRZGV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5218772) is ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NWZBSOSMTFRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-3-35-27(34)24-19-10-4-15(2)12-22(19)37-26(24)31-23(32)14-36-18-8-5-16(6-9-18)25(33)30-21-13-17(28)7-11-20(21)29/h5-9,11,13,15H,3-4,10,12,14H2,1-2H3,(H,30,33)(H,31,32).

What are the key properties of ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5218772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).