methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate

C29H24FN3O6S2 — CID 23908251

IUPACmethyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(C(=O)NCc2ccc(F)cc2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C29H24FN3O6S2/c1-39-29(36)32-25(22-5-3-15-41-22)24(27(34)18-8-12-20(13-9-18)33(37)38)23(21-4-2-14-40-21)26(32)28(35)31-16-17-6-10-19(30)11-7-17/h2-15,23-26H,16H2,1H3,(H,31,35)
InChIKeyXXODDIUDTOJBKT-UHFFFAOYSA-N
MW593.66 g/mol
LogP5.95
Rot. Bonds8

About methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate

methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate (PubChem CID 23908251) has the molecular formula C29H24FN3O6S2 and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate
PubChem CID23908251
Molecular FormulaC29H24FN3O6S2
Molecular Weight593.66 g/mol
Exact Mass593.11
IUPAC Namemethyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(C(=O)NCc2ccc(F)cc2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C29H24FN3O6S2/c1-39-29(36)32-25(22-5-3-15-41-22)24(27(34)18-8-12-20(13-9-18)33(37)38)23(21-4-2-14-40-21)26(32)28(35)31-16-17-6-10-19(30)11-7-17/h2-15,23-26H,16H2,1H3,(H,31,35)
InChIKeyXXODDIUDTOJBKT-UHFFFAOYSA-N
XLogP5.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate (CID 23908251) is methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate is COC(=O)N1C(C(=O)NCc2ccc(F)cc2)C(c2cccs2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is XXODDIUDTOJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6S2/c1-39-29(36)32-25(22-5-3-15-41-22)24(27(34)18-8-12-20(13-9-18)33(37)38)23(21-4-2-14-40-21)26(32)28(35)31-16-17-6-10-19(30)11-7-17/h2-15,23-26H,16H2,1H3,(H,31,35).
What are the key properties of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate?
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-nitrobenzoyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23908251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).