2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide

C24H22N4O2S — CID 121049267

IUPAC2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O2S/c29-23(17-31-16-18-8-2-1-3-9-18)26-14-22-20-11-4-5-12-21(20)24(30)28(27-22)15-19-10-6-7-13-25-19/h1-13H,14-17H2,(H,26,29)
InChIKeyCYDTVYBIEYXURN-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.39
Rot. Bonds8

About 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide

2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide (PubChem CID 121049267) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
PubChem CID121049267
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O2S/c29-23(17-31-16-18-8-2-1-3-9-18)26-14-22-20-11-4-5-12-21(20)24(30)28(27-22)15-19-10-6-7-13-25-19/h1-13H,14-17H2,(H,26,29)
InChIKeyCYDTVYBIEYXURN-UHFFFAOYSA-N
XLogP3.39
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide with MolForge

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Related Compounds

2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327
5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049298
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
CID 121049128
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121049351

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide (CID 121049267) is 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide is O=C(CSCc1ccccc1)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The InChIKey is CYDTVYBIEYXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-23(17-31-16-18-8-2-1-3-9-18)26-14-22-20-11-4-5-12-21(20)24(30)28(27-22)15-19-10-6-7-13-25-19/h1-13H,14-17H2,(H,26,29).
What are the key properties of 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide?
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide is sourced from PubChem (CID 121049267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).