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

C17H17N3O5S — CID 133355451

IUPACmethyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1=O
InChIInChI=1S/C17H17N3O5S/c1-10-9-11(3-4-14(10)20(23)24)18-13-5-7-19(15(13)21)16-12(6-8-26-16)17(22)25-2/h3-4,6,8-9,13,18H,5,7H2,1-2H3
InChIKeyGNKNOMQOUKOCRY-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.97
Rot. Bonds5

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

methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 133355451) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID133355451
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1=O
InChIInChI=1S/C17H17N3O5S/c1-10-9-11(3-4-14(10)20(23)24)18-13-5-7-19(15(13)21)16-12(6-8-26-16)17(22)25-2/h3-4,6,8-9,13,18H,5,7H2,1-2H3
InChIKeyGNKNOMQOUKOCRY-UHFFFAOYSA-N
XLogP2.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.97
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-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355452
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818367
methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355475
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 120937014
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 133355451) is methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CCC(Nc2ccc([N+](=O)[O-])c(C)c2)C1=O.
What is the InChIKey of methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is GNKNOMQOUKOCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10-9-11(3-4-14(10)20(23)24)18-13-5-7-19(15(13)21)16-12(6-8-26-16)17(22)25-2/h3-4,6,8-9,13,18H,5,7H2,1-2H3.
What are the key properties of methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.97, 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-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 133355451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).