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

C25H23ClFN5O4S — CID 171903417

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903417) has the molecular formula C25H23ClFN5O4S and a molecular weight of 544.01 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903417
• Molecular Formula: C25H23ClFN5O4S
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(N4CCOCC4)c2)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C25H23ClFN5O4S/c1-35-21-10-17(18(26)11-19(21)27)22-12-20-23(37-22)24(33)32(25(34)31(20)4-2-3-28)16-9-15(13-29-14-16)30-5-7-36-8-6-30/h9-14,20,23H,2,4-8H2,1H3
• InChIKey: YPJIEEFYRIWQQX-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	3.93
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)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903417) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(N4CCOCC4)c2)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is YPJIEEFYRIWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-35-21-10-17(18(26)11-19(21)27)22-12-20-23(37-22)24(33)32(25(34)31(20)4-2-3-28)16-9-15(13-29-14-16)30-5-7-36-8-6-30/h9-14,20,23H,2,4-8H2,1H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 544.01 g/mol, XLogP of 3.93, 6 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)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).