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

C21H15ClF2N4O3S — CID 171903511

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc(F)c2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C21H15ClF2N4O3S/c1-31-17-6-13(14(22)7-15(17)24)18-8-16-19(32-18)20(29)28(12-5-11(23)9-26-10-12)21(30)27(16)4-2-3-25/h5-10,16,19H,2,4H2,1H3
InChIKeyPKHNIHSQZUQRKP-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.23
Rot. Bonds5

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903511) has the molecular formula C21H15ClF2N4O3S and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903511
Molecular FormulaC21H15ClF2N4O3S
Molecular Weight476.89 g/mol
Exact Mass476.05
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc(F)c2)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C21H15ClF2N4O3S/c1-31-17-6-13(14(22)7-15(17)24)18-8-16-19(32-18)20(29)28(12-5-11(23)9-26-10-12)21(30)27(16)4-2-3-25/h5-10,16,19H,2,4H2,1H3
InChIKeyPKHNIHSQZUQRKP-UHFFFAOYSA-N
XLogP4.23
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-3-pyridinyl)-2,4-dioxo-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)-3-(5-fluoro-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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903511) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-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-fluoro-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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(F)c2)C(=O)N3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is PKHNIHSQZUQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3S/c1-31-17-6-13(14(22)7-15(17)24)18-8-16-19(32-18)20(29)28(12-5-11(23)9-26-10-12)21(30)27(16)4-2-3-25/h5-10,16,19H,2,4H2,1H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-fluoro-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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 476.89 g/mol, XLogP of 4.23, 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-fluoro-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).