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

C24H21ClFN3O4S2 — CID 171903219

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903219) has the molecular formula C24H21ClFN3O4S2 and a molecular weight of 534.03 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903219
• Molecular Formula: C24H21ClFN3O4S2
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.06
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(C2=CC3NC(=O)N(c4cncc5sc(C(C)(C)O)c(C)c45)C(=O)C3S2)c(Cl)cc1F
• InChI: InChI=1S/C24H21ClFN3O4S2/c1-10-19-15(8-27-9-18(19)35-21(10)24(2,3)32)29-22(30)20-14(28-23(29)31)7-17(34-20)11-5-16(33-4)13(26)6-12(11)25/h5-9,14,20,32H,1-4H3,(H,28,31)
• InChIKey: OLTJEGQZFUTIPH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	5.21
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)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903219) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5sc(C(C)(C)O)c(C)c45)C(=O)C3S2)c(Cl)cc1F.

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

The InChIKey is OLTJEGQZFUTIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S2/c1-10-19-15(8-27-9-18(19)35-21(10)24(2,3)32)29-22(30)20-14(28-23(29)31)7-17(34-20)11-5-16(33-4)13(26)6-12(11)25/h5-9,14,20,32H,1-4H3,(H,28,31).

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 534.03 g/mol, XLogP of 5.21, 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)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).