2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H26N4O5S — CID 5122665

About 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5122665) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5122665
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1)C(=O)NN=Cc1ccc(O)cc1
• InChI: InChI=1S/C26H26N4O5S/c1-15(24(33)30-28-14-16-6-10-18(31)11-7-16)35-19-12-8-17(9-13-19)25(34)29-26-22(23(27)32)20-4-2-3-5-21(20)36-26/h6-15,31H,2-5H2,1H3,(H2,27,32)(H,29,34)(H,30,33)
• InChIKey: PMVWPRLTPPTQLE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5122665) is 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1)C(=O)NN=Cc1ccc(O)cc1.

What is the InChIKey of 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PMVWPRLTPPTQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-15(24(33)30-28-14-16-6-10-18(31)11-7-16)35-19-12-8-17(9-13-19)25(34)29-26-22(23(27)32)20-4-2-3-5-21(20)36-26/h6-15,31H,2-5H2,1H3,(H2,27,32)(H,29,34)(H,30,33).

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

2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).