(3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C24H18N4O3S — CID 170716000

About (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 170716000) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 170716000
• Molecular Formula: C24H18N4O3S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.11
• IUPAC Name: (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1nc(-c2ncccn2)c(-c2ccccc2)s1
• InChI: InChI=1S/C24H18N4O3S/c29-23(28-14-17-10-5-4-9-16(17)13-18(28)24(30)31)22-27-19(21-25-11-6-12-26-21)20(32-22)15-7-2-1-3-8-15/h1-12,18H,13-14H2,(H,30,31)/t18-/m0/s1
• InChIKey: SPSLHEFTXUCLQL-SFHVURJKSA-N
• XLogP: 3.92
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 170716000) is (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1nc(-c2ncccn2)c(-c2ccccc2)s1.

What is the InChIKey of (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is SPSLHEFTXUCLQL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-23(28-14-17-10-5-4-9-16(17)13-18(28)24(30)31)22-27-19(21-25-11-6-12-26-21)20(32-22)15-7-2-1-3-8-15/h1-12,18H,13-14H2,(H,30,31)/t18-/m0/s1.

What are the key properties of (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 170716000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).