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

C20H22N2O7S — CID 19182096

IUPAC4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H22N2O7S/c1-6-28-19(24)15-12(5)16(20(25)29-10(2)3)30-18(15)21-17(23)13-7-8-14(22(26)27)11(4)9-13/h7-10H,6H2,1-5H3,(H,21,23)
InChIKeyNSDSMAMZPJTMJS-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.27
Rot. Bonds7

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

4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19182096) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19182096
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H22N2O7S/c1-6-28-19(24)15-12(5)16(20(25)29-10(2)3)30-18(15)21-17(23)13-7-8-14(22(26)27)11(4)9-13/h7-10H,6H2,1-5H3,(H,21,23)
InChIKeyNSDSMAMZPJTMJS-UHFFFAOYSA-N
XLogP4.27
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.27
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'}

Analyze 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate (CID 19182096) is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is NSDSMAMZPJTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-6-28-19(24)15-12(5)16(20(25)29-10(2)3)30-18(15)21-17(23)13-7-8-14(22(26)27)11(4)9-13/h7-10H,6H2,1-5H3,(H,21,23).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 434.47 g/mol, XLogP of 4.27, 7 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-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19182096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).