1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid

C22H26N4O3S — CID 123875589

About 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid

1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid (PubChem CID 123875589) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
• PubChem CID: 123875589
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
• SMILES: CC(C)(C)C12CCC(CC3(C1)NC(=O)c1sc(-c4ccncc4)cc1N3)N2C(=O)O
• InChI: InChI=1S/C22H26N4O3S/c1-20(2,3)21-7-4-14(26(21)19(28)29)11-22(12-21)24-15-10-16(13-5-8-23-9-6-13)30-17(15)18(27)25-22/h5-6,8-10,14,24H,4,7,11-12H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: WTMPWNIGJBLCSI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?

The IUPAC name of 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid (CID 123875589) is 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid.

What is the SMILES notation for 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?

The canonical SMILES for 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid is CC(C)(C)C12CCC(CC3(C1)NC(=O)c1sc(-c4ccncc4)cc1N3)N2C(=O)O.

What is the InChIKey of 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?

The InChIKey is WTMPWNIGJBLCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-20(2,3)21-7-4-14(26(21)19(28)29)11-22(12-21)24-15-10-16(13-5-8-23-9-6-13)30-17(15)18(27)25-22/h5-6,8-10,14,24H,4,7,11-12H2,1-3H3,(H,25,27)(H,28,29).

What are the key properties of 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?

1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 4.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-tert-butyl-4-oxo-6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid is sourced from PubChem (CID 123875589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).