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

C22H16FN3O3S — CID 4314988

IUPAC2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C22H16FN3O3S/c1-28-18-9-5-4-8-16(18)26-20(25-21(27)14(12-24)22(26)30)19-11-10-17(29-19)13-6-2-3-7-15(13)23/h2-11,20,30H,1H3,(H,25,27)
InChIKeyAXMSFNXYEGXKKH-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.39
Rot. Bonds4

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

2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4314988) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID4314988
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C22H16FN3O3S/c1-28-18-9-5-4-8-16(18)26-20(25-21(27)14(12-24)22(26)30)19-11-10-17(29-19)13-6-2-3-7-15(13)23/h2-11,20,30H,1H3,(H,25,27)
InChIKeyAXMSFNXYEGXKKH-UHFFFAOYSA-N
XLogP4.39
TPSA78.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 4314988) is 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2ccccc2F)o1.
What is the InChIKey of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is AXMSFNXYEGXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-28-18-9-5-4-8-16(18)26-20(25-21(27)14(12-24)22(26)30)19-11-10-17(29-19)13-6-2-3-7-15(13)23/h2-11,20,30H,1H3,(H,25,27).
What are the key properties of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 421.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(2-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4314988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).