ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N4O7S — CID 41152151

IUPACethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCNc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7S/c1-3-22-13-8-7-12(10-15(13)25(29)30)19(26)32-11-14-17(20(27)31-4-2)18(24-21(28)23-14)16-6-5-9-33-16/h5-10,18,22H,3-4,11H2,1-2H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyUOZULMNYGISXRW-SFHVURJKSA-N
MW474.50 g/mol
LogP3.12
Rot. Bonds9

About ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41152151) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41152151
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Nameethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCNc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7S/c1-3-22-13-8-7-12(10-15(13)25(29)30)19(26)32-11-14-17(20(27)31-4-2)18(24-21(28)23-14)16-6-5-9-33-16/h5-10,18,22H,3-4,11H2,1-2H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyUOZULMNYGISXRW-SFHVURJKSA-N
XLogP3.12
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
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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Related Compounds

ethyl 6-[(2-benzoylbenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987552
ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24687935
ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25315345
ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987577
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4832617
ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25327775
ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25317219
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25462175
ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690432

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41152151) is ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCNc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UOZULMNYGISXRW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O7S/c1-3-22-13-8-7-12(10-15(13)25(29)30)19(26)32-11-14-17(20(27)31-4-2)18(24-21(28)23-14)16-6-5-9-33-16/h5-10,18,22H,3-4,11H2,1-2H3,(H2,23,24,28)/t18-/m0/s1.
What are the key properties of ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(ethylamino)-3-nitrobenzoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41152151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).