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

C24H20ClFN4O3S — CID 171903466

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903466) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903466
• Molecular Formula: C24H20ClFN4O3S
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.09
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C4CC4)c2)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H20ClFN4O3S/c1-33-20-8-16(17(25)9-18(20)26)21-10-19-22(34-21)23(31)30(24(32)29(19)6-2-5-27)15-7-14(11-28-12-15)13-3-4-13/h7-13,19,22H,2-4,6H2,1H3
• InChIKey: QCMOXWGIYCOORL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903466) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc(C4CC4)c2)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is QCMOXWGIYCOORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c1-33-20-8-16(17(25)9-18(20)26)21-10-19-22(34-21)23(31)30(24(32)29(19)6-2-5-27)15-7-14(11-28-12-15)13-3-4-13/h7-13,19,22H,2-4,6H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-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-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 498.97 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).