2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile

C44H29F2N11O5S2 — CID 170772538

About 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile

2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile (PubChem CID 170772538) has the molecular formula C44H29F2N11O5S2 and a molecular weight of 893.92 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile
• PubChem CID: 170772538
• Molecular Formula: C44H29F2N11O5S2
• Molecular Weight: 893.92 g/mol
• Exact Mass: 893.18
• IUPAC Name: 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile
• SMILES: COc1cnc(C#N)c(-c2cc3c(s2)c(=O)n(-c2cncc(C)c2)c(=O)n3CCC#N)c1.N#CCCn1c(=O)n(-c2cncc(C(F)F)c2)c(=O)c2sc(-c3ccccc3C#N)cc21
• InChI: InChI=1S/C22H13F2N5O2S.C22H16N6O3S/c23-20(24)14-8-15(12-27-11-14)29-21(30)19-17(28(22(29)31)7-3-6-25)9-18(32-19)16-5-2-1-4-13(16)10-26;1-13-6-14(11-25-10-13)28-21(29)20-18(27(22(28)30)5-3-4-23)8-19(32-20)16-7-15(31-2)12-26-17(16)9-24/h1-2,4-5,8-9,11-12,20H,3,7H2;6-8,10-12H,3,5H2,1-2H3
• InChIKey: DZXHEBFVAFSDLS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 231.06 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.92
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile?

The IUPAC name of 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile (CID 170772538) is 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile.

What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile?

The canonical SMILES for 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile is COc1cnc(C#N)c(-c2cc3c(s2)c(=O)n(-c2cncc(C)c2)c(=O)n3CCC#N)c1.N#CCCn1c(=O)n(-c2cncc(C(F)F)c2)c(=O)c2sc(-c3ccccc3C#N)cc21.

What is the InChIKey of 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile?

The InChIKey is DZXHEBFVAFSDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N5O2S.C22H16N6O3S/c23-20(24)14-8-15(12-27-11-14)29-21(30)19-17(28(22(29)31)7-3-6-25)9-18(32-19)16-5-2-1-4-13(16)10-26;1-13-6-14(11-25-10-13)28-21(29)20-18(27(22(28)30)5-3-4-23)8-19(32-20)16-7-15(31-2)12-26-17(16)9-24/h1-2,4-5,8-9,11-12,20H,3,7H2;6-8,10-12H,3,5H2,1-2H3.

What are the key properties of 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile?

2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile has a molecular weight of 893.92 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 170772538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).