6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C23H19ClFN3O4S2 — CID 171903080

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903080) has the molecular formula C23H19ClFN3O4S2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903080
• Molecular Formula: C23H19ClFN3O4S2
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.05
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(C2=CC3NC(=O)N(c4cncc5cc(C(C)(C)O)sc45)C(=O)C3S2)c(Cl)cc1F
• InChI: InChI=1S/C23H19ClFN3O4S2/c1-23(2,31)18-4-10-8-26-9-15(19(10)34-18)28-21(29)20-14(27-22(28)30)7-17(33-20)11-5-16(32-3)13(25)6-12(11)24/h4-9,14,20,31H,1-3H3,(H,27,30)
• InChIKey: WKMOTVSUAJVJLH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903080) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5cc(C(C)(C)O)sc45)C(=O)C3S2)c(Cl)cc1F.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is WKMOTVSUAJVJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4S2/c1-23(2,31)18-4-10-8-26-9-15(19(10)34-18)28-21(29)20-14(27-22(28)30)7-17(33-20)11-5-16(32-3)13(25)6-12(11)24/h4-9,14,20,31H,1-3H3,(H,27,30).

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 520.01 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).