N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide

C20H21N3O3S — CID 91638773

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide
SMILESCSCC[C@@H](CO)NC(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-27-11-10-16(13-24)22-19(25)14-6-8-17(9-7-14)23-20(26)18-5-3-2-4-15(18)12-21-23/h2-9,12,16,24H,10-11,13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyNNALBRKRVSGJID-INIZCTEOSA-N
MW383.47 g/mol
LogP2.23
Rot. Bonds7

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide (PubChem CID 91638773) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide
PubChem CID91638773
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide
SMILESCSCC[C@@H](CO)NC(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-27-11-10-16(13-24)22-19(25)14-6-8-17(9-7-14)23-20(26)18-5-3-2-4-15(18)12-21-23/h2-9,12,16,24H,10-11,13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyNNALBRKRVSGJID-INIZCTEOSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide (CID 91638773) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide is CSCC[C@@H](CO)NC(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide?
The InChIKey is NNALBRKRVSGJID-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27-11-10-16(13-24)22-19(25)14-6-8-17(9-7-14)23-20(26)18-5-3-2-4-15(18)12-21-23/h2-9,12,16,24H,10-11,13H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide has a molecular weight of 383.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(1-oxophthalazin-2-yl)benzamide is sourced from PubChem (CID 91638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).