2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

C24H17ClFN5O4S — CID 171903240

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

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903240) has the molecular formula C24H17ClFN5O4S and a molecular weight of 525.95 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903240
• Molecular Formula: C24H17ClFN5O4S
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccn(C)c(=O)c24)C(=O)N3CC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H17ClFN5O4S/c1-29-5-3-12-10-28-11-17(20(12)22(29)32)31-23(33)21-16(30(6-4-27)24(31)34)9-19(36-21)13-7-18(35-2)15(26)8-14(13)25/h3,5,7-11,16,21H,6H2,1-2H3
• InChIKey: CCBDFJDMWLLIHI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 108.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903240) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccn(C)c(=O)c24)C(=O)N3CC#N)c(Cl)cc1F.

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

The InChIKey is CCBDFJDMWLLIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O4S/c1-29-5-3-12-10-28-11-17(20(12)22(29)32)31-23(33)21-16(30(6-4-27)24(31)34)9-19(36-21)13-7-18(35-2)15(26)8-14(13)25/h3,5,7-11,16,21H,6H2,1-2H3.

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

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 525.95 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).