ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

C16H15N3O5S — CID 1424784

IUPACethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)NC2=O
InChIInChI=1S/C16H15N3O5S/c1-3-24-16(21)13-12-11(8(2)25-13)15(20)18-14(17-12)9-4-6-10(7-5-9)19(22)23/h4-7,14,17H,3H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyJEOXTFPYSBFBER-CQSZACIVSA-N
MW361.38 g/mol
LogP3.00
Rot. Bonds4

About ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 1424784) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID1424784
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)NC2=O
InChIInChI=1S/C16H15N3O5S/c1-3-24-16(21)13-12-11(8(2)25-13)15(20)18-14(17-12)9-4-6-10(7-5-9)19(22)23/h4-7,14,17H,3H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyJEOXTFPYSBFBER-CQSZACIVSA-N
XLogP3.00
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322271
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (CID 1424784) is ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)NC2=O.
What is the InChIKey of ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is JEOXTFPYSBFBER-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-3-24-16(21)13-12-11(8(2)25-13)15(20)18-14(17-12)9-4-6-10(7-5-9)19(22)23/h4-7,14,17H,3H2,1-2H3,(H,18,20)/t14-/m1/s1.
What are the key properties of ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 1424784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).