tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate

C20H22N4O3S — CID 163859841

IUPACtert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSNc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)27-19(26)24-28-23-14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(25)22-21-17/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyPBNHFECQOZQXQX-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate

tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate (PubChem CID 163859841) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
PubChem CID163859841
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nametert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSNc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)27-19(26)24-28-23-14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(25)22-21-17/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyPBNHFECQOZQXQX-UHFFFAOYSA-N
XLogP4.01
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040156
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
CID 59856548
tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
CID 167430137
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749124
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
CID 134914638
3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68624848
N-[2-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]acetamide
CID 122191897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate?
The IUPAC name of tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate (CID 163859841) is tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate is CC(C)(C)OC(=O)NSNc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate?
The InChIKey is PBNHFECQOZQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2,3)27-19(26)24-28-23-14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)18(25)22-21-17/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate?
tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate has a molecular weight of 398.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate is sourced from PubChem (CID 163859841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).