3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C21H16ClFN4O2S — CID 171903315

IUPAC3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cnc(F)c(N2C(=O)C3SC(c4ccccc4Cl)=CC3N(CCC#N)C2=O)c1
InChIInChI=1S/C21H16ClFN4O2S/c1-12-9-16(19(23)25-11-12)27-20(28)18-15(26(21(27)29)8-4-7-24)10-17(30-18)13-5-2-3-6-14(13)22/h2-3,5-6,9-11,15,18H,4,8H2,1H3
InChIKeyXFHICZFLEVMAEU-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.39
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903315) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903315
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cnc(F)c(N2C(=O)C3SC(c4ccccc4Cl)=CC3N(CCC#N)C2=O)c1
InChIInChI=1S/C21H16ClFN4O2S/c1-12-9-16(19(23)25-11-12)27-20(28)18-15(26(21(27)29)8-4-7-24)10-17(30-18)13-5-2-3-6-14(13)22/h2-3,5-6,9-11,15,18H,4,8H2,1H3
InChIKeyXFHICZFLEVMAEU-UHFFFAOYSA-N
XLogP4.39
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

US20240116946, Example 13
CID 171902608
US20240116946, Example 286
CID 171902874
US20240116946, Example 350
CID 171902938
US20240116946, Example 503
CID 171903072
US20240116946, Example 504
CID 171903073
US20240116946, Example 576
CID 171903135
US20240116946, Example 622
CID 171903181
US20240116946, Example 646
CID 171903194
US20240116946, Example 664
CID 171903212
US20240116946, Example 720
CID 171903264
US20240116946, Example 726
CID 171903270
US20240116946, Example 727
CID 171903271

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903315) is 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cc1cnc(F)c(N2C(=O)C3SC(c4ccccc4Cl)=CC3N(CCC#N)C2=O)c1.
What is the InChIKey of 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is XFHICZFLEVMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-12-9-16(19(23)25-11-12)27-20(28)18-15(26(21(27)29)8-4-7-24)10-17(30-18)13-5-2-3-6-14(13)22/h2-3,5-6,9-11,15,18H,4,8H2,1H3.
What are the key properties of 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 442.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-3-(2-fluoro-5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).