ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C13H15N3O5S — CID 40647352

IUPACethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N3O5S/c1-4-20-12(17)10-7(2)15(3)13(22)14-11(10)8-5-6-9(21-8)16(18)19/h5-6,11H,4H2,1-3H3,(H,14,22)/t11-/m1/s1
InChIKeyYGDUIOMCBMOHEN-LLVKDONJSA-N
MW325.35 g/mol
LogP1.89
Rot. Bonds4

About ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 40647352) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID40647352
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Nameethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N3O5S/c1-4-20-12(17)10-7(2)15(3)13(22)14-11(10)8-5-6-9(21-8)16(18)19/h5-6,11H,4H2,1-3H3,(H,14,22)/t11-/m1/s1
InChIKeyYGDUIOMCBMOHEN-LLVKDONJSA-N
XLogP1.89
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
ethyl 6-methyl-4-(5-nitrofuran-2-yl)-2-nitroimino-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135456371
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 126341483
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
CID 8864746
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 40647352) is ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YGDUIOMCBMOHEN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-4-20-12(17)10-7(2)15(3)13(22)14-11(10)8-5-6-9(21-8)16(18)19/h5-6,11H,4H2,1-3H3,(H,14,22)/t11-/m1/s1.
What are the key properties of ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 325.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 40647352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).