N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide

C22H18ClF4N3O3S2 — CID 17336257

About N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17336257) has the molecular formula C22H18ClF4N3O3S2 and a molecular weight of 547.98 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
• PubChem CID: 17336257
• Molecular Formula: C22H18ClF4N3O3S2
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.04
• IUPAC Name: N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(F)c1F
• InChI: InChI=1S/C22H18ClF4N3O3S2/c1-22(2,3)30-20(32)18-11(23)8-6-5-7-9(17(8)35-18)28-21(34)29-19(31)10-12(24)14(26)16(33-4)15(27)13(10)25/h5-7H,1-4H3,(H,30,32)(H2,28,29,31,34)
• InChIKey: DZPSWVYKXRVGFN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide (CID 17336257) is N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc3c(Cl)c(C(=O)NC(C)(C)C)sc23)c(F)c1F.

What is the InChIKey of N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?

The InChIKey is DZPSWVYKXRVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3S2/c1-22(2,3)30-20(32)18-11(23)8-6-5-7-9(17(8)35-18)28-21(34)29-19(31)10-12(24)14(26)16(33-4)15(27)13(10)25/h5-7H,1-4H3,(H,30,32)(H2,28,29,31,34).

What are the key properties of N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide?

N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 547.98 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17336257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).