2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C22H15ClN4O5S — CID 4736114

IUPAC2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1
InChIInChI=1S/C22H15ClN4O5S/c1-31-14-5-2-12(3-6-14)26-20(25-21(28)16(11-24)22(26)33)19-9-8-18(32-19)15-7-4-13(27(29)30)10-17(15)23/h2-10,20,33H,1H3,(H,25,28)
InChIKeyXJVSNUZWMSEBLZ-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.82
Rot. Bonds5

About 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4736114) has the molecular formula C22H15ClN4O5S and a molecular weight of 482.91 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID4736114
Molecular FormulaC22H15ClN4O5S
Molecular Weight482.91 g/mol
Exact Mass482.05
IUPAC Name2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1
InChIInChI=1S/C22H15ClN4O5S/c1-31-14-5-2-12(3-6-14)26-20(25-21(28)16(11-24)22(26)33)19-9-8-18(32-19)15-7-4-13(27(29)30)10-17(15)23/h2-10,20,33H,1H3,(H,25,28)
InChIKeyXJVSNUZWMSEBLZ-UHFFFAOYSA-N
XLogP4.82
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2,5-Dichlorophenyl)furan-2-yl]-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3289988
2-[5-(3-Chlorophenyl)furan-2-yl]-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3749078
2-[5-(2-Chlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3779671
2-[5-(2-Chloro-4-nitrophenyl)furan-2-yl]-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3313640
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866117
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866129
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866142
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866158
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866187
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866214
3-(4-Butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866242
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866269

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 4736114) is 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1.
What is the InChIKey of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is XJVSNUZWMSEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5S/c1-31-14-5-2-12(3-6-14)26-20(25-21(28)16(11-24)22(26)33)19-9-8-18(32-19)15-7-4-13(27(29)30)10-17(15)23/h2-10,20,33H,1H3,(H,25,28).
What are the key properties of 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 482.91 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4736114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).