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

C23H16ClFN4O3S2 — CID 171903202

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903202) has the molecular formula C23H16ClFN4O3S2 and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903202
• Molecular Formula: C23H16ClFN4O3S2
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.03
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C23H16ClFN4O3S2/c1-32-18-7-13(14(24)8-15(18)25)19-9-16-21(34-19)22(30)29(23(31)28(16)5-2-4-26)17-11-27-10-12-3-6-33-20(12)17/h3,6-11,16,21H,2,5H2,1H3
• InChIKey: NZTFVUBEQLTMHY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903202) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-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-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is NZTFVUBEQLTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3S2/c1-32-18-7-13(14(24)8-15(18)25)19-9-16-21(34-19)22(30)29(23(31)28(16)5-2-4-26)17-11-27-10-12-3-6-33-20(12)17/h3,6-11,16,21H,2,5H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-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-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 514.99 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).