ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21N3O5S — CID 1258169

IUPACethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5S/c1-2-29-20(25)18-17(13-30-12-14-7-4-3-5-8-14)22-21(26)23-19(18)15-9-6-10-16(11-15)24(27)28/h3-11,19H,2,12-13H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyJFQBCFZHRXSLOQ-IBGZPJMESA-N
MW427.48 g/mol
LogP3.70
Rot. Bonds8

About ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1258169) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1258169
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5S/c1-2-29-20(25)18-17(13-30-12-14-7-4-3-5-8-14)22-21(26)23-19(18)15-9-6-10-16(11-15)24(27)28/h3-11,19H,2,12-13H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyJFQBCFZHRXSLOQ-IBGZPJMESA-N
XLogP3.70
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982775
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583771
ethyl 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2979693
ethyl 6-(2,3-dihydroindol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978593
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
ethyl 6-[(2-fluoro-4-nitrophenoxy)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46484771
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1258169) is ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JFQBCFZHRXSLOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-29-20(25)18-17(13-30-12-14-7-4-3-5-8-14)22-21(26)23-19(18)15-9-6-10-16(11-15)24(27)28/h3-11,19H,2,12-13H2,1H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-(benzylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1258169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).