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

C18H14N4O3S — CID 125153926

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

(3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125153926) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 125153926
• Molecular Formula: C18H14N4O3S
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.08
• IUPAC Name: (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc(-c2ncccn2)s1
• InChI: InChI=1S/C18H14N4O3S/c23-17(14-9-21-16(26-14)15-19-6-3-7-20-15)22-10-12-5-2-1-4-11(12)8-13(22)18(24)25/h1-7,9,13H,8,10H2,(H,24,25)/t13-/m0/s1
• InChIKey: XKLQFQKHSJWUCI-ZDUSSCGKSA-N
• XLogP: 2.25
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125153926) is (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc(-c2ncccn2)s1.

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

The InChIKey is XKLQFQKHSJWUCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-17(14-9-21-16(26-14)15-19-6-3-7-20-15)22-10-12-5-2-1-4-11(12)8-13(22)18(24)25/h1-7,9,13H,8,10H2,(H,24,25)/t13-/m0/s1.

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

(3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125153926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).