4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide

C22H16ClFN4O4S2 — CID 171903547

About 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide

4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 171903547) has the molecular formula C22H16ClFN4O4S2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 171903547
• Molecular Formula: C22H16ClFN4O4S2
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.03
• IUPAC Name: 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide
• SMILES: COc1cc(C2=CC3NC(=O)N(c4cncc5sc(C(N)=O)c(C)c45)C(=O)C3S2)c(Cl)cc1F
• InChI: InChI=1S/C22H16ClFN4O4S2/c1-8-17-13(6-26-7-16(17)34-18(8)20(25)29)28-21(30)19-12(27-22(28)31)5-15(33-19)9-3-14(32-2)11(24)4-10(9)23/h3-7,12,19H,1-2H3,(H2,25,29)(H,27,31)
• InChIKey: SQOPLWMTVWSINI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 114.62 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	518.98
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide (CID 171903547) is 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide is COc1cc(C2=CC3NC(=O)N(c4cncc5sc(C(N)=O)c(C)c45)C(=O)C3S2)c(Cl)cc1F.

What is the InChIKey of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is SQOPLWMTVWSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4S2/c1-8-17-13(6-26-7-16(17)34-18(8)20(25)29)28-21(30)19-12(27-22(28)31)5-15(33-19)9-3-14(32-2)11(24)4-10(9)23/h3-7,12,19H,1-2H3,(H2,25,29)(H,27,31).

What are the key properties of 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide?

4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-3-methylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 171903547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).