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

C26H22ClFN4O4S — CID 171903540

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903540) has the molecular formula C26H22ClFN4O4S and a molecular weight of 541.00 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903540
• Molecular Formula: C26H22ClFN4O4S
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.10
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C#CC(C)(C)O)c2)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN4O4S/c1-26(2,35)6-5-15-9-16(14-30-13-15)32-24(33)23-20(31(25(32)34)8-4-7-29)12-22(37-23)17-10-21(36-3)19(28)11-18(17)27/h9-14,20,23,35H,4,8H2,1-3H3
• InChIKey: BKRLQYGLAYQZOS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903540) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C#CC(C)(C)O)c2)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is BKRLQYGLAYQZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O4S/c1-26(2,35)6-5-15-9-16(14-30-13-15)32-24(33)23-20(31(25(32)34)8-4-7-29)12-22(37-23)17-10-21(36-3)19(28)11-18(17)27/h9-14,20,23,35H,4,8H2,1-3H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-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-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 541.00 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 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)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).