ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

C20H23N3O6S — CID 2876795

IUPACethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-3-14-12-15(20(25)29-4-2)19(30-14)21-18(24)13-5-6-16(17(11-13)23(26)27)22-7-9-28-10-8-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)
InChIKeyYYJVPYWIACAWJS-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.48
Rot. Bonds7

About ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2876795) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID2876795
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Nameethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-3-14-12-15(20(25)29-4-2)19(30-14)21-18(24)13-5-6-16(17(11-13)23(26)27)22-7-9-28-10-8-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)
InChIKeyYYJVPYWIACAWJS-UHFFFAOYSA-N
XLogP3.48
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 2876795) is ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is YYJVPYWIACAWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-14-12-15(20(25)29-4-2)19(30-14)21-18(24)13-5-6-16(17(11-13)23(26)27)22-7-9-28-10-8-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2876795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).