ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H28Cl2N2O5S — CID 2240198

About ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2240198) has the molecular formula C28H28Cl2N2O5S and a molecular weight of 575.51 g/mol. Its IUPAC name is ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2240198
• Molecular Formula: C28H28Cl2N2O5S
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.11
• IUPAC Name: ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C28H28Cl2N2O5S/c1-4-36-28(35)24-20-11-5-15(2)13-23(20)38-27(24)32-26(34)17-6-9-19(10-7-17)37-16(3)25(33)31-22-14-18(29)8-12-21(22)30/h6-10,12,14-16H,4-5,11,13H2,1-3H3,(H,31,33)(H,32,34)/t15-,16+/m1/s1
• InChIKey: FTXJASCBWHKMMF-CVEARBPZSA-N
• XLogP: 7.01
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2240198) is ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FTXJASCBWHKMMF-CVEARBPZSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5S/c1-4-36-28(35)24-20-11-5-15(2)13-23(20)38-27(24)32-26(34)17-6-9-19(10-7-17)37-16(3)25(33)31-22-14-18(29)8-12-21(22)30/h6-10,12,14-16H,4-5,11,13H2,1-3H3,(H,31,33)(H,32,34)/t15-,16+/m1/s1.

What are the key properties of ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 575.51 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2240198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).