tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate

C19H20N4O3S — CID 70975898

IUPACtert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2nn(N)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H20N4O3S/c1-19(2,3)26-18(25)21-12-8-10-13(11-9-12)27-16-14-6-4-5-7-15(14)17(24)23(20)22-16/h4-11H,20H2,1-3H3,(H,21,25)
InChIKeyMNSSMOUAUXHLOU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate

tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate (PubChem CID 70975898) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate
PubChem CID70975898
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nametert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Sc2nn(N)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H20N4O3S/c1-19(2,3)26-18(25)21-12-8-10-13(11-9-12)27-16-14-6-4-5-7-15(14)17(24)23(20)22-16/h4-11H,20H2,1-3H3,(H,21,25)
InChIKeyMNSSMOUAUXHLOU-UHFFFAOYSA-N
XLogP3.61
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate (CID 70975898) is tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Sc2nn(N)c(=O)c3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate?
The InChIKey is MNSSMOUAUXHLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-19(2,3)26-18(25)21-12-8-10-13(11-9-12)27-16-14-6-4-5-7-15(14)17(24)23(20)22-16/h4-11H,20H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate?
tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate is sourced from PubChem (CID 70975898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).