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

C22H18ClFN4O3S — CID 171903506

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C)c2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C22H18ClFN4O3S/c1-12-6-13(11-26-10-12)28-21(29)20-17(27(22(28)30)5-3-4-25)9-19(32-20)14-7-18(31-2)16(24)8-15(14)23/h6-11,17,20H,3,5H2,1-2H3
InChIKeyJBDJYLQFLAYXST-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.40
Rot. Bonds5

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903506) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903506
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C)c2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C22H18ClFN4O3S/c1-12-6-13(11-26-10-12)28-21(29)20-17(27(22(28)30)5-3-4-25)9-19(32-20)14-7-18(31-2)16(24)8-15(14)23/h6-11,17,20H,3,5H2,1-2H3
InChIKeyJBDJYLQFLAYXST-UHFFFAOYSA-N
XLogP4.40
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903506) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C)c2)C(=O)N3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is JBDJYLQFLAYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-12-6-13(11-26-10-12)28-21(29)20-17(27(22(28)30)5-3-4-25)9-19(32-20)14-7-18(31-2)16(24)8-15(14)23/h6-11,17,20H,3,5H2,1-2H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 472.93 g/mol, XLogP of 4.40, 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)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).