2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid

C26H21N3O6S — CID 177001279

About 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid

2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid (PubChem CID 177001279) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid
• PubChem CID: 177001279
• Molecular Formula: C26H21N3O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.12
• IUPAC Name: 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid
• SMILES: COc1ccc(-c2nc3sc4c(C(=O)O)c(OC)ccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
• InChI: InChI=1S/C26H21N3O6S/c1-33-14-5-6-16(18(9-14)13-3-4-13)23-28-24-20(25(30)29(23)11-15-10-27-12-35-15)17-7-8-19(34-2)21(26(31)32)22(17)36-24/h5-10,12-13H,3-4,11H2,1-2H3,(H,31,32)
• InChIKey: VACBXACYIFWGIH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid?

The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid (CID 177001279) is 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid.

What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid?

The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid is COc1ccc(-c2nc3sc4c(C(=O)O)c(OC)ccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1.

What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid?

The InChIKey is VACBXACYIFWGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-33-14-5-6-16(18(9-14)13-3-4-13)23-28-24-20(25(30)29(23)11-15-10-27-12-35-15)17-7-8-19(34-2)21(26(31)32)22(17)36-24/h5-10,12-13H,3-4,11H2,1-2H3,(H,31,32).

What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid?

2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid has a molecular weight of 503.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 177001279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).