ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23BrN2O4S2 — CID 5117435

About ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5117435) has the molecular formula C21H23BrN2O4S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5117435
• Molecular Formula: C21H23BrN2O4S2
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.03
• IUPAC Name: ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)NC(=O)COc2ccc(Br)cc2C)sc2c1CCCC2
• InChI: InChI=1S/C21H23BrN2O4S2/c1-3-27-20(26)18-14-6-4-5-7-16(14)30-19(18)24-21(29)23-17(25)11-28-15-9-8-13(22)10-12(15)2/h8-10H,3-7,11H2,1-2H3,(H2,23,24,25,29)
• InChIKey: WDRGXGPGAUXDDN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5117435) is ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)COc2ccc(Br)cc2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WDRGXGPGAUXDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S2/c1-3-27-20(26)18-14-6-4-5-7-16(14)30-19(18)24-21(29)23-17(25)11-28-15-9-8-13(22)10-12(15)2/h8-10H,3-7,11H2,1-2H3,(H2,23,24,25,29).

What are the key properties of ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 511.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5117435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).