(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C17H15N3O3S — CID 51601518

IUPAC(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)cc1
InChIInChI=1S/C17H15N3O3S/c1-2-22-12-7-5-11(6-8-12)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)24/h3-9,15,24H,2H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJQVNZJQTIPDBIB-OAHLLOKOSA-N
MW341.39 g/mol
LogP2.98
Rot. Bonds4

About (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 51601518) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID51601518
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)cc1
InChIInChI=1S/C17H15N3O3S/c1-2-22-12-7-5-11(6-8-12)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)24/h3-9,15,24H,2H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJQVNZJQTIPDBIB-OAHLLOKOSA-N
XLogP2.98
TPSA78.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 829978
3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3921295
3-(4-ethylphenyl)-6-oxo-2-(5-phenylfuran-2-yl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866181
(2S)-2-[5-(2-chlorophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1034311
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158807
2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866116
3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866179
(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
3-(4-butylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866240
2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158794
5-(4-ethoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,10-diene-3-carbonitrile
CID 4280912

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 51601518) is (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2ccco2)cc1.
What is the InChIKey of (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is JQVNZJQTIPDBIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-22-12-7-5-11(6-8-12)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)24/h3-9,15,24H,2H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-ethoxyphenyl)-2-(furan-2-yl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 51601518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).