3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C21H16ClFN4O3S — CID 171903507

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cccnc2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C21H16ClFN4O3S/c1-30-17-8-13(14(22)9-15(17)23)18-10-16-19(31-18)20(28)27(12-4-2-6-25-11-12)21(29)26(16)7-3-5-24/h2,4,6,8-11,16,19H,3,7H2,1H3
InChIKeyQHZLIXKSQSGYBD-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.09
Rot. Bonds5

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903507) has the molecular formula C21H16ClFN4O3S and a molecular weight of 458.90 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903507
Molecular FormulaC21H16ClFN4O3S
Molecular Weight458.90 g/mol
Exact Mass458.06
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cccnc2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C21H16ClFN4O3S/c1-30-17-8-13(14(22)9-15(17)23)18-10-16-19(31-18)20(28)27(12-4-2-6-25-11-12)21(29)26(16)7-3-5-24/h2,4,6,8-11,16,19H,3,7H2,1H3
InChIKeyQHZLIXKSQSGYBD-UHFFFAOYSA-N
XLogP4.09
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903507) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cccnc2)C(=O)N3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is QHZLIXKSQSGYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3S/c1-30-17-8-13(14(22)9-15(17)23)18-10-16-19(31-18)20(28)27(12-4-2-6-25-11-12)21(29)26(16)7-3-5-24/h2,4,6,8-11,16,19H,3,7H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 458.90 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyridin-3-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).