ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

C16H16N2O5S — CID 591451

IUPACethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C16H16N2O5S/c1-4-23-16(20)13-9(2)10(3)24-15(13)17-14(19)11-6-5-7-12(8-11)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyVYMGESDVYHCXPR-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 591451) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID591451
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C16H16N2O5S/c1-4-23-16(20)13-9(2)10(3)24-15(13)17-14(19)11-6-5-7-12(8-11)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyVYMGESDVYHCXPR-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 591451) is ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is VYMGESDVYHCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-4-23-16(20)13-9(2)10(3)24-15(13)17-14(19)11-6-5-7-12(8-11)18(21)22/h5-8H,4H2,1-3H3,(H,17,19).
What are the key properties of ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 591451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).