ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C20H21N3O8S — CID 24979779

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H21N3O8S/c1-5-30-20(27)15-11(2)16(18(25)22(3)4)32-17(15)21-14(24)10-31-19(26)12-6-8-13(9-7-12)23(28)29/h6-9H,5,10H2,1-4H3,(H,21,24)
InChIKeySCIPZGPKMLJJAM-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.64
Rot. Bonds8

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 24979779) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID24979779
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H21N3O8S/c1-5-30-20(27)15-11(2)16(18(25)22(3)4)32-17(15)21-14(24)10-31-19(26)12-6-8-13(9-7-12)23(28)29/h6-9H,5,10H2,1-4H3,(H,21,24)
InChIKeySCIPZGPKMLJJAM-UHFFFAOYSA-N
XLogP2.64
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 24979779) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is SCIPZGPKMLJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-5-30-20(27)15-11(2)16(18(25)22(3)4)32-17(15)21-14(24)10-31-19(26)12-6-8-13(9-7-12)23(28)29/h6-9H,5,10H2,1-4H3,(H,21,24).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24979779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).