3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

C17H15N3OS2 — CID 18866179

IUPAC3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIInChI=1S/C17H15N3OS2/c1-2-11-5-7-12(8-6-11)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)22/h3-9,15,22H,2H2,1H3,(H,19,21)
InChIKeyQFDNVQFVRYTUQI-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.61
Rot. Bonds3

About 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866179) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866179
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIInChI=1S/C17H15N3OS2/c1-2-11-5-7-12(8-6-11)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)22/h3-9,15,22H,2H2,1H3,(H,19,21)
InChIKeyQFDNVQFVRYTUQI-UHFFFAOYSA-N
XLogP3.61
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.61
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 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866179) is 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is QFDNVQFVRYTUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-2-11-5-7-12(8-6-11)20-15(14-4-3-9-23-14)19-16(21)13(10-18)17(20)22/h3-9,15,22H,2H2,1H3,(H,19,21).
What are the key properties of 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).