methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C21H22F3N3O5S2 — CID 19678276

About methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19678276) has the molecular formula C21H22F3N3O5S2 and a molecular weight of 517.55 g/mol. Its IUPAC name is methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19678276
• Molecular Formula: C21H22F3N3O5S2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.10
• IUPAC Name: methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)sc2c1CCCCCC2
• InChI: InChI=1S/C21H22F3N3O5S2/c1-31-19(28)17-15-6-4-2-3-5-7-16(15)34-18(17)26-20(33)25-12-8-13(27(29)30)10-14(9-12)32-11-21(22,23)24/h8-10H,2-7,11H2,1H3,(H2,25,26,33)
• InChIKey: XGTPSTLQMNTJRO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.85
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19678276) is methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)sc2c1CCCCCC2.

What is the InChIKey of methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is XGTPSTLQMNTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S2/c1-31-19(28)17-15-6-4-2-3-5-7-16(15)34-18(17)26-20(33)25-12-8-13(27(29)30)10-14(9-12)32-11-21(22,23)24/h8-10H,2-7,11H2,1H3,(H2,25,26,33).

What are the key properties of methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19678276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).