[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate

C26H32N4O3S — CID 89294734

About [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate

[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate (PubChem CID 89294734) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate.

Molecular Properties

• Compound Name: [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate
• PubChem CID: 89294734
• Molecular Formula: C26H32N4O3S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate
• SMILES: C=C/C=C(\C=C/N)CNC(=O)OC1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2N)C1
• InChI: InChI=1S/C26H32N4O3S/c1-3-7-18(12-13-27)16-29-26(32)33-20-10-11-21-22(15-20)34-25(24(21)28)30-23(31)14-17(2)19-8-5-4-6-9-19/h3-9,12-13,17,20H,1,10-11,14-16,27-28H2,2H3,(H,29,32)(H,30,31)/b13-12-,18-7+
• InChIKey: JGHLPDPGOCBEEO-FDPMUNEOSA-N
• XLogP: 4.63
• TPSA: 119.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate?

The IUPAC name of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate (CID 89294734) is [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate.

What is the SMILES notation for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate?

The canonical SMILES for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate is C=C/C=C(\C=C/N)CNC(=O)OC1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2N)C1.

What is the InChIKey of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate?

The InChIKey is JGHLPDPGOCBEEO-FDPMUNEOSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-3-7-18(12-13-27)16-29-26(32)33-20-10-11-21-22(15-20)34-25(24(21)28)30-23(31)14-17(2)19-8-5-4-6-9-19/h3-9,12-13,17,20H,1,10-11,14-16,27-28H2,2H3,(H,29,32)(H,30,31)/b13-12-,18-7+.

What are the key properties of [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate?

[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate has a molecular weight of 480.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate is sourced from PubChem (CID 89294734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).