4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate

C17H16N2O7S — CID 23822165

IUPAC4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)OC)c1C
InChIInChI=1S/C17H16N2O7S/c1-4-26-16(21)12-9(2)13(17(22)25-3)27-15(12)18-14(20)10-6-5-7-11(8-10)19(23)24/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyFTWNOANRSBBUEC-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.18
Rot. Bonds6

About 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 23822165) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID23822165
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)OC)c1C
InChIInChI=1S/C17H16N2O7S/c1-4-26-16(21)12-9(2)13(17(22)25-3)27-15(12)18-14(20)10-6-5-7-11(8-10)19(23)24/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyFTWNOANRSBBUEC-UHFFFAOYSA-N
XLogP3.18
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.18
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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Related Compounds

ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1007853
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
ethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061995
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate (CID 23822165) is 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is FTWNOANRSBBUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-4-26-16(21)12-9(2)13(17(22)25-3)27-15(12)18-14(20)10-6-5-7-11(8-10)19(23)24/h5-8H,4H2,1-3H3,(H,18,20).
What are the key properties of 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 392.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 23822165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).