2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

C22H14ClFN4O3S2 — CID 171903201

About 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903201) has the molecular formula C22H14ClFN4O3S2 and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903201
• Molecular Formula: C22H14ClFN4O3S2
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.02
• IUPAC Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CC#N)c(Cl)cc1F
• InChI: InChI=1S/C22H14ClFN4O3S2/c1-31-17-6-12(13(23)7-14(17)24)18-8-15-20(33-18)21(29)28(22(30)27(15)4-3-25)16-10-26-9-11-2-5-32-19(11)16/h2,5-10,15,20H,4H2,1H3
• InChIKey: LZDMZKXESNHHST-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903201) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CC#N)c(Cl)cc1F.

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

The InChIKey is LZDMZKXESNHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O3S2/c1-31-17-6-12(13(23)7-14(17)24)18-8-15-20(33-18)21(29)28(22(30)27(15)4-3-25)16-10-26-9-11-2-5-32-19(11)16/h2,5-10,15,20H,4H2,1H3.

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

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 500.96 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).