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

C22H15ClFN5O3S2 — CID 171903464

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903464) has the molecular formula C22H15ClFN5O3S2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903464
• Molecular Formula: C22H15ClFN5O3S2
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.03
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnsc24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C22H15ClFN5O3S2/c1-32-17-5-12(13(23)6-14(17)24)18-7-15-20(33-18)21(30)29(22(31)28(15)4-2-3-25)16-10-26-8-11-9-27-34-19(11)16/h5-10,15,20H,2,4H2,1H3
• InChIKey: LTEMXDZMTOVMPC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 99.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-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-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903464) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-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-([1,2]thiazolo[4,5-c]pyridin-7-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-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnsc24)C(=O)N3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is LTEMXDZMTOVMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O3S2/c1-32-17-5-12(13(23)6-14(17)24)18-7-15-20(33-18)21(30)29(22(31)28(15)4-2-3-25)16-10-26-8-11-9-27-34-19(11)16/h5-10,15,20H,2,4H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 515.98 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-([1,2]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).