2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C16H10ClN3OS2 — CID 135431552

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C16H10ClN3OS2/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21)
InChIKeyJQXFFLCVJXGBDY-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.32
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135431552) has the molecular formula C16H10ClN3OS2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135431552
Molecular FormulaC16H10ClN3OS2
Molecular Weight359.86 g/mol
Exact Mass359.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C16H10ClN3OS2/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21)
InChIKeyJQXFFLCVJXGBDY-UHFFFAOYSA-N
XLogP4.32
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 135431552) is 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)nc(SCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JQXFFLCVJXGBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS2/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 359.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135431552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).