4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C14H8FN3OS2 — CID 168588831

IUPAC4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(F)cc3ccsc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H8FN3OS2/c1-20-14-17-11(10(6-16)13(19)18-14)9-5-8(15)4-7-2-3-21-12(7)9/h2-5H,1H3,(H,17,18,19)
InChIKeyATIAQGNVPKBUFT-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.38
Rot. Bonds2

About 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588831) has the molecular formula C14H8FN3OS2 and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588831
Molecular FormulaC14H8FN3OS2
Molecular Weight317.37 g/mol
Exact Mass317.01
IUPAC Name4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(F)cc3ccsc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H8FN3OS2/c1-20-14-17-11(10(6-16)13(19)18-14)9-5-8(15)4-7-2-3-21-12(7)9/h2-5H,1H3,(H,17,18,19)
InChIKeyATIAQGNVPKBUFT-UHFFFAOYSA-N
XLogP3.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.38
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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Related Compounds

4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(5-fluoro-1-benzothiophen-4-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588828
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588066
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(2,4-difluoro-6-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589430
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588831) is 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(F)cc3ccsc23)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ATIAQGNVPKBUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3OS2/c1-20-14-17-11(10(6-16)13(19)18-14)9-5-8(15)4-7-2-3-21-12(7)9/h2-5H,1H3,(H,17,18,19).
What are the key properties of 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 317.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1-benzothiophen-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).