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

C30H33N3O5S — CID 7905703

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

ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905703) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7905703
• Molecular Formula: C30H33N3O5S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.21
• IUPAC Name: ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-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\c3ccc(CC)cc3)cc2)sc2c1CCCC2
• InChI: InChI=1S/C30H33N3O5S/c1-4-20-10-12-21(13-11-20)18-31-33-27(34)19(3)38-23-16-14-22(15-17-23)28(35)32-29-26(30(36)37-5-2)24-8-6-7-9-25(24)39-29/h10-19H,4-9H2,1-3H3,(H,32,35)(H,33,34)/b31-18-/t19-/m0/s1
• InChIKey: IGQQITYJENWDPH-QMMNGIHHSA-N
• XLogP: 5.54
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.54
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 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905703) is ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-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\c3ccc(CC)cc3)cc2)sc2c1CCCC2.

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

The InChIKey is IGQQITYJENWDPH-QMMNGIHHSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-4-20-10-12-21(13-11-20)18-31-33-27(34)19(3)38-23-16-14-22(15-17-23)28(35)32-29-26(30(36)37-5-2)24-8-6-7-9-25(24)39-29/h10-19H,4-9H2,1-3H3,(H,32,35)(H,33,34)/b31-18-/t19-/m0/s1.

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

ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).