2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C21H13Cl2N3O2S — CID 3889599

IUPAC2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O
InChIInChI=1S/C21H13Cl2N3O2S/c22-15-7-6-12(10-16(15)23)17-8-9-18(28-17)19-25-20(27)14(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,19,29H,(H,25,27)
InChIKeyIUWMIEHFNRVMLN-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.55
Rot. Bonds3

About 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3889599) has the molecular formula C21H13Cl2N3O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3889599
Molecular FormulaC21H13Cl2N3O2S
Molecular Weight442.33 g/mol
Exact Mass441.01
IUPAC Name2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O
InChIInChI=1S/C21H13Cl2N3O2S/c22-15-7-6-12(10-16(15)23)17-8-9-18(28-17)19-25-20(27)14(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,19,29H,(H,25,27)
InChIKeyIUWMIEHFNRVMLN-UHFFFAOYSA-N
XLogP5.55
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3889599) is 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is IUWMIEHFNRVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c22-15-7-6-12(10-16(15)23)17-8-9-18(28-17)19-25-20(27)14(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,19,29H,(H,25,27).
What are the key properties of 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 442.33 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3889599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).