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

C29H30ClN3O5S — CID 6561418

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

ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6561418) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6561418
• Molecular Formula: C29H30ClN3O5S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.16
• IUPAC Name: ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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)N/N=C\c3cccc(Cl)c3)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C29H30ClN3O5S/c1-4-37-29(36)25-23-13-8-17(2)14-24(23)39-28(25)32-27(35)20-9-11-22(12-10-20)38-18(3)26(34)33-31-16-19-6-5-7-21(30)15-19/h5-7,9-12,15-18H,4,8,13-14H2,1-3H3,(H,32,35)(H,33,34)/b31-16-/t17-,18+/m1/s1
• InChIKey: JOCRMFPSFVKMAR-BKLKYPMVSA-N
• XLogP: 5.87
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6561418) is ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-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)N/N=C\c3cccc(Cl)c3)cc2)sc2c1CC[C@@H](C)C2.

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

The InChIKey is JOCRMFPSFVKMAR-BKLKYPMVSA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-4-37-29(36)25-23-13-8-17(2)14-24(23)39-28(25)32-27(35)20-9-11-22(12-10-20)38-18(3)26(34)33-31-16-19-6-5-7-21(30)15-19/h5-7,9-12,15-18H,4,8,13-14H2,1-3H3,(H,32,35)(H,33,34)/b31-16-/t17-,18+/m1/s1.

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

ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 568.10 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).