2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C16H11N3OS2 — CID 135409489

IUPAC2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H11N3OS2/c17-9-12-14(13-7-4-8-21-13)18-16(19-15(12)20)22-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,18,19,20)
InChIKeyLZHJMSROMCBPFV-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.66
Rot. Bonds4

About 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135409489) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135409489
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H11N3OS2/c17-9-12-14(13-7-4-8-21-13)18-16(19-15(12)20)22-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,18,19,20)
InChIKeyLZHJMSROMCBPFV-UHFFFAOYSA-N
XLogP3.66
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.66
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-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 135409489) is 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is LZHJMSROMCBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c17-9-12-14(13-7-4-8-21-13)18-16(19-15(12)20)22-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 325.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135409489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).