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

C20H23N3O6S — CID 2907601

IUPACethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(25)17-12(2)13(3)30-19(17)21-18(24)14-5-6-15(16(11-14)23(26)27)22-7-9-28-10-8-22/h5-6,11H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyPZKAVVCGCYHJFN-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2907601) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID2907601
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Nameethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(25)17-12(2)13(3)30-19(17)21-18(24)14-5-6-15(16(11-14)23(26)27)22-7-9-28-10-8-22/h5-6,11H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyPZKAVVCGCYHJFN-UHFFFAOYSA-N
XLogP3.54
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.54
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

5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
5-Ethyl-2-(2-morpholin-4-yl-5-nitro-benzoylamino)-thiophene-3-carboxylic acid ethyl ester
CID 2876601
Ethyl 5-ethyl-2-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}-3-thiophenecarboxylate
CID 2876795
5-Ethyl-2-[[[3-(4-morpholinyl)-4-nitrophenyl]-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3127960
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5063823
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 5258411
Methyl 4-(4-morpholinyl)-3-[(2-thienylcarbonyl)amino]benzoate
CID 6463421
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 25553787
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 999736
Methyl 4-ethyl-2-({4-nitrobenzoyl}amino)-5-methyl-3-thiophenecarboxylate
CID 2163817
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 24979779
Ethyl 4,5-dimethyl-2-(3-nitrobenzamido)thiophene-3-carboxylate
CID 591451

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 2907601) is ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is PZKAVVCGCYHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-29-20(25)17-12(2)13(3)30-19(17)21-18(24)14-5-6-15(16(11-14)23(26)27)22-7-9-28-10-8-22/h5-6,11H,4,7-10H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2907601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).