2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one

C17H17N3OS — CID 42889483

About 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one

2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one (PubChem CID 42889483) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
• PubChem CID: 42889483
• Molecular Formula: C17H17N3OS
• Molecular Weight: 311.41 g/mol
• Exact Mass: 311.11
• IUPAC Name: 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
• SMILES: CC1c2ccsc2CCN1Cn1ncc2ccccc2c1=O
• InChI: InChI=1S/C17H17N3OS/c1-12-14-7-9-22-16(14)6-8-19(12)11-20-17(21)15-5-3-2-4-13(15)10-18-20/h2-5,7,9-10,12H,6,8,11H2,1H3
• InChIKey: QHMKJMSXUJIXNG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one?

The IUPAC name of 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one (CID 42889483) is 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one.

What is the SMILES notation for 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one?

The canonical SMILES for 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one is CC1c2ccsc2CCN1Cn1ncc2ccccc2c1=O.

What is the InChIKey of 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one?

The InChIKey is QHMKJMSXUJIXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-14-7-9-22-16(14)6-8-19(12)11-20-17(21)15-5-3-2-4-13(15)10-18-20/h2-5,7,9-10,12H,6,8,11H2,1H3.

What are the key properties of 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one?

2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one has a molecular weight of 311.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 42889483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).