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

C21H16ClFN4O3S — CID 171903034

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[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-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903034) has the molecular formula C21H16ClFN4O3S and a molecular weight of 458.90 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[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-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903034
• Molecular Formula: C21H16ClFN4O3S
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.06
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(C2=CC3NC(=O)N(c4cncc5ccn(C)c45)C(=O)C3S2)c(Cl)cc1F
• InChI: InChI=1S/C21H16ClFN4O3S/c1-26-4-3-10-8-24-9-15(18(10)26)27-20(28)19-14(25-21(27)29)7-17(31-19)11-5-16(30-2)13(23)6-12(11)22/h3-9,14,19H,1-2H3,(H,25,29)
• InChIKey: WYURLYWUJDMTDZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[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-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903034) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[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-(1-methylpyrrolo[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-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccn(C)c45)C(=O)C3S2)c(Cl)cc1F.

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

The InChIKey is WYURLYWUJDMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3S/c1-26-4-3-10-8-24-9-15(18(10)26)27-20(28)19-14(25-21(27)29)7-17(31-19)11-5-16(30-2)13(23)6-12(11)22/h3-9,14,19H,1-2H3,(H,25,29).

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[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-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 458.90 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).