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

C17H17N3OS — CID 42889483

IUPAC2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
SMILESCC1c2ccsc2CCN1Cn1ncc2ccccc2c1=O
InChIInChI=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
InChIKeyQHMKJMSXUJIXNG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.03
Rot. Bonds2

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 Name2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
PubChem CID42889483
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
SMILESCC1c2ccsc2CCN1Cn1ncc2ccccc2c1=O
InChIInChI=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
InChIKeyQHMKJMSXUJIXNG-UHFFFAOYSA-N
XLogP3.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).