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

C22H15ClFN5O3S — CID 171903410

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

2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile (PubChem CID 171903410) has the molecular formula C22H15ClFN5O3S and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
• PubChem CID: 171903410
• Molecular Formula: C22H15ClFN5O3S
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.06
• IUPAC Name: 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(Cl)c2)C(=O)N3CCC#N)c(C#N)cc1F
• InChI: InChI=1S/C22H15ClFN5O3S/c1-32-18-7-15(12(9-26)5-16(18)24)19-8-17-20(33-19)21(30)29(14-6-13(23)10-27-11-14)22(31)28(17)4-2-3-25/h5-8,10-11,17,20H,2,4H2,1H3
• InChIKey: KUGMJQBSMFCGJD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile (CID 171903410) is 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile.

What is the SMILES notation for 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The canonical SMILES for 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(Cl)c2)C(=O)N3CCC#N)c(C#N)cc1F.

What is the InChIKey of 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

The InChIKey is KUGMJQBSMFCGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O3S/c1-32-18-7-15(12(9-26)5-16(18)24)19-8-17-20(33-19)21(30)29(14-6-13(23)10-27-11-14)22(31)28(17)4-2-3-25/h5-8,10-11,17,20H,2,4H2,1H3.

What are the key properties of 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile?

2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile has a molecular weight of 483.91 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 171903410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).