methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

C16H14BrN3O5S — CID 133355476

IUPACmethyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H14BrN3O5S/c1-25-16(22)10-5-7-26-15(10)19-6-4-12(14(19)21)18-11-3-2-9(17)8-13(11)20(23)24/h2-3,5,7-8,12,18H,4,6H2,1H3
InChIKeyOAQFGRRQXWCPOK-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.42
Rot. Bonds5

About methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 133355476) has the molecular formula C16H14BrN3O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID133355476
Molecular FormulaC16H14BrN3O5S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Namemethyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H14BrN3O5S/c1-25-16(22)10-5-7-26-15(10)19-6-4-12(14(19)21)18-11-3-2-9(17)8-13(11)20(23)24/h2-3,5,7-8,12,18H,4,6H2,1H3
InChIKeyOAQFGRRQXWCPOK-UHFFFAOYSA-N
XLogP3.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 133355476) is methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is OAQFGRRQXWCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5S/c1-25-16(22)10-5-7-26-15(10)19-6-4-12(14(19)21)18-11-3-2-9(17)8-13(11)20(23)24/h2-3,5,7-8,12,18H,4,6H2,1H3.
What are the key properties of methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 440.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 133355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).