[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C19H18FN3O6S — CID 32750569

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18FN3O6S/c1-9-10(2)30-18(22-17(25)11-3-4-11)16(9)19(26)29-8-15(24)21-12-5-6-13(20)14(7-12)23(27)28/h5-7,11H,3-4,8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOIYQQKHOCQXEOL-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.56
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 32750569) has the molecular formula C19H18FN3O6S and a molecular weight of 435.43 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID32750569
Molecular FormulaC19H18FN3O6S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18FN3O6S/c1-9-10(2)30-18(22-17(25)11-3-4-11)16(9)19(26)29-8-15(24)21-12-5-6-13(20)14(7-12)23(27)28/h5-7,11H,3-4,8H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOIYQQKHOCQXEOL-UHFFFAOYSA-N
XLogP3.56
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528025
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 55377693
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699585
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684223
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684369
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17423220

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 32750569) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OIYQQKHOCQXEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O6S/c1-9-10(2)30-18(22-17(25)11-3-4-11)16(9)19(26)29-8-15(24)21-12-5-6-13(20)14(7-12)23(27)28/h5-7,11H,3-4,8H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 32750569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).