5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

C22H14FN5O3S — CID 171903110

IUPAC5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cccnc45)C(=O)C3S2)c(C#N)cc1F
InChIInChI=1S/C22H14FN5O3S/c1-31-17-6-13(12(8-24)5-14(17)23)18-7-15-20(32-18)21(29)28(22(30)27-15)16-10-25-9-11-3-2-4-26-19(11)16/h2-7,9-10,15,20H,1H3,(H,27,30)
InChIKeyJLIPBOVNTQOJPG-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.23
Rot. Bonds3

About 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 171903110) has the molecular formula C22H14FN5O3S and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID171903110
Molecular FormulaC22H14FN5O3S
Molecular Weight447.45 g/mol
Exact Mass447.08
IUPAC Name5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cccnc45)C(=O)C3S2)c(C#N)cc1F
InChIInChI=1S/C22H14FN5O3S/c1-31-17-6-13(12(8-24)5-14(17)23)18-7-15-20(32-18)21(29)28(22(30)27-15)16-10-25-9-11-3-2-4-26-19(11)16/h2-7,9-10,15,20H,1H3,(H,27,30)
InChIKeyJLIPBOVNTQOJPG-UHFFFAOYSA-N
XLogP3.23
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 171903110) is 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is COc1cc(C2=CC3NC(=O)N(c4cncc5cccnc45)C(=O)C3S2)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is JLIPBOVNTQOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O3S/c1-31-17-6-13(12(8-24)5-14(17)23)18-7-15-20(32-18)21(29)28(22(30)27-15)16-10-25-9-11-3-2-4-26-19(11)16/h2-7,9-10,15,20H,1H3,(H,27,30).
What are the key properties of 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 447.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-[3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 171903110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).