methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21F4N3O5S2 — CID 19678371

About methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19678371) has the molecular formula C21H21F4N3O5S2 and a molecular weight of 535.54 g/mol. Its IUPAC name is methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19678371
• Molecular Formula: C21H21F4N3O5S2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.09
• IUPAC Name: methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C21H21F4N3O5S2/c1-10-3-4-14-15(5-10)35-17(16(14)18(29)32-2)27-20(34)26-11-6-12(28(30)31)8-13(7-11)33-9-21(24,25)19(22)23/h6-8,10,19H,3-5,9H2,1-2H3,(H2,26,27,34)
• InChIKey: LIUOROJWKLMIBV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19678371) is methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LIUOROJWKLMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O5S2/c1-10-3-4-14-15(5-10)35-17(16(14)18(29)32-2)27-20(34)26-11-6-12(28(30)31)8-13(7-11)33-9-21(24,25)19(22)23/h6-8,10,19H,3-5,9H2,1-2H3,(H2,26,27,34).

What are the key properties of methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 535.54 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19678371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).