3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C21H14ClFN4O2S — CID 170772404

IUPAC3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cc(-n2c(=O)c3sc(-c4ccccc4Cl)cc3n(CCC#N)c2=O)cnc1F
InChIInChI=1S/C21H14ClFN4O2S/c1-12-9-13(11-25-19(12)23)27-20(28)18-16(26(21(27)29)8-4-7-24)10-17(30-18)14-5-2-3-6-15(14)22/h2-3,5-6,9-11H,4,8H2,1H3
InChIKeyHFTVSXUSPPKKGE-UHFFFAOYSA-N
MW440.89 g/mol
LogP4.29
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772404) has the molecular formula C21H14ClFN4O2S and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772404
Molecular FormulaC21H14ClFN4O2S
Molecular Weight440.89 g/mol
Exact Mass440.05
IUPAC Name3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cc(-n2c(=O)c3sc(-c4ccccc4Cl)cc3n(CCC#N)c2=O)cnc1F
InChIInChI=1S/C21H14ClFN4O2S/c1-12-9-13(11-25-19(12)23)27-20(28)18-16(26(21(27)29)8-4-7-24)10-17(30-18)14-5-2-3-6-15(14)22/h2-3,5-6,9-11H,4,8H2,1H3
InChIKeyHFTVSXUSPPKKGE-UHFFFAOYSA-N
XLogP4.29
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772228
3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171424770
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 176878693
2-[3-(5-chloro-4-methyl-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170773033
2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170773926
2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
CID 170773368
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170773944
2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile
CID 170772538
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772261
2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170772823
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772598

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772404) is 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cc1cc(-n2c(=O)c3sc(-c4ccccc4Cl)cc3n(CCC#N)c2=O)cnc1F.
What is the InChIKey of 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is HFTVSXUSPPKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2S/c1-12-9-13(11-25-19(12)23)27-20(28)18-16(26(21(27)29)8-4-7-24)10-17(30-18)14-5-2-3-6-15(14)22/h2-3,5-6,9-11H,4,8H2,1H3.
What are the key properties of 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 440.89 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).