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

C16H14FN3O5S — CID 133355452

IUPACmethyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H14FN3O5S/c1-25-16(22)9-6-8-26-15(9)19-7-5-12(14(19)21)18-11-4-2-3-10(17)13(11)20(23)24/h2-4,6,8,12,18H,5,7H2,1H3
InChIKeyHINLSZZUNVQVHU-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.80
Rot. Bonds5

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

methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 133355452) has the molecular formula C16H14FN3O5S and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID133355452
Molecular FormulaC16H14FN3O5S
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC Namemethyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H14FN3O5S/c1-25-16(22)9-6-8-26-15(9)19-7-5-12(14(19)21)18-11-4-2-3-10(17)13(11)20(23)24/h2-4,6,8,12,18H,5,7H2,1H3
InChIKeyHINLSZZUNVQVHU-UHFFFAOYSA-N
XLogP2.80
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.80
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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Related Compounds

methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355476
methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355451
methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 95786733
methyl 2-[3-[(4-methylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355478
methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818367
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355438
methyl 2-[(3S)-3-[(2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124883948
methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 120937014
methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355475
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 133355452) is methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1=O.
What is the InChIKey of methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is HINLSZZUNVQVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S/c1-25-16(22)9-6-8-26-15(9)19-7-5-12(14(19)21)18-11-4-2-3-10(17)13(11)20(23)24/h2-4,6,8,12,18H,5,7H2,1H3.
What are the key properties of methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 133355452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).