3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C22H14FN3O6S2 — CID 166065783

About 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065783) has the molecular formula C22H14FN3O6S2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 166065783
• Molecular Formula: C22H14FN3O6S2
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.03
• IUPAC Name: 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2ncsc12
• InChI: InChI=1S/C22H14FN3O6S2/c1-31-15-5-11(23)14(6-16(15)32-7-10-3-2-4-12-18(10)34-9-24-12)26-20(27)17-13(25-22(26)30)8-33-19(17)21(28)29/h2-6,8-9H,7H2,1H3,(H,25,30)(H,28,29)
• InChIKey: XUZPCYFKHBCMSN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065783) is 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2ncsc12.

What is the InChIKey of 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The InChIKey is XUZPCYFKHBCMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O6S2/c1-31-15-5-11(23)14(6-16(15)32-7-10-3-2-4-12-18(10)34-9-24-12)26-20(27)17-13(25-22(26)30)8-33-19(17)21(28)29/h2-6,8-9H,7H2,1H3,(H,25,30)(H,28,29).

What are the key properties of 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 499.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).