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

C26H20ClFN4O3S — CID 171903208

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

4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile (PubChem CID 171903208) has the molecular formula C26H20ClFN4O3S and a molecular weight of 522.99 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile
• PubChem CID: 171903208
• Molecular Formula: C26H20ClFN4O3S
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.09
• IUPAC Name: 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CCCC#N)c(Cl)cc1F
• InChI: InChI=1S/C26H20ClFN4O3S/c1-35-22-10-17(18(27)11-19(22)28)23-12-20-24(36-23)25(33)32(26(34)31(20)9-5-4-8-29)21-14-30-13-15-6-2-3-7-16(15)21/h2-3,6-7,10-14,20,24H,4-5,9H2,1H3
• InChIKey: SPCCDBSTUHKUEX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile (CID 171903208) is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile.

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

The canonical SMILES for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CCCC#N)c(Cl)cc1F.

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

The InChIKey is SPCCDBSTUHKUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S/c1-35-22-10-17(18(27)11-19(22)28)23-12-20-24(36-23)25(33)32(26(34)31(20)9-5-4-8-29)21-14-30-13-15-6-2-3-7-16(15)21/h2-3,6-7,10-14,20,24H,4-5,9H2,1H3.

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

4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile has a molecular weight of 522.99 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile is sourced from PubChem (CID 171903208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).