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

C33H39N3O7S — CID 7905762

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

ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905762) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7905762
• Molecular Formula: C33H39N3O7S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.25
• IUPAC Name: ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)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\c3ccc(OC(C)C)c(OC)c3)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C33H39N3O7S/c1-7-41-33(39)29-25-14-8-20(4)16-28(25)44-32(29)35-31(38)23-10-12-24(13-11-23)43-21(5)30(37)36-34-18-22-9-15-26(42-19(2)3)27(17-22)40-6/h9-13,15,17-21H,7-8,14,16H2,1-6H3,(H,35,38)(H,36,37)/b34-18-/t20-,21+/m0/s1
• InChIKey: KRAFZMZSSIATFU-MKAXERFBSA-N
• XLogP: 6.02
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905762) is ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)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 (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)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\c3ccc(OC(C)C)c(OC)c3)cc2)sc2c1CC[C@H](C)C2.

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

The InChIKey is KRAFZMZSSIATFU-MKAXERFBSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-7-41-33(39)29-25-14-8-20(4)16-28(25)44-32(29)35-31(38)23-10-12-24(13-11-23)43-21(5)30(37)36-34-18-22-9-15-26(42-19(2)3)27(17-22)40-6/h9-13,15,17-21H,7-8,14,16H2,1-6H3,(H,35,38)(H,36,37)/b34-18-/t20-,21+/m0/s1.

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

ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).