6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27Cl2N3O3S2 — CID 3477019

About 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3477019) has the molecular formula C23H27Cl2N3O3S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3477019
• Molecular Formula: C23H27Cl2N3O3S2
• Molecular Weight: 528.53 g/mol
• Exact Mass: 527.09
• IUPAC Name: 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C23H27Cl2N3O3S2/c1-11(31-16-8-6-13(24)10-15(16)25)20(30)27-22(32)28-21-18(19(26)29)14-7-5-12(23(2,3)4)9-17(14)33-21/h6,8,10-12H,5,7,9H2,1-4H3,(H2,26,29)(H2,27,28,30,32)
• InChIKey: GHYHZTHNZUYZTN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3477019) is 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2.

What is the InChIKey of 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is GHYHZTHNZUYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S2/c1-11(31-16-8-6-13(24)10-15(16)25)20(30)27-22(32)28-21-18(19(26)29)14-7-5-12(23(2,3)4)9-17(14)33-21/h6,8,10-12H,5,7,9H2,1-4H3,(H2,26,29)(H2,27,28,30,32).

What are the key properties of 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 528.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).