4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one

C14H13N3OS — CID 82036637

IUPAC4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one
SMILESCC(N)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C14H13N3OS/c1-8(15)11-6-7-12(19-11)13-9-4-2-3-5-10(9)14(18)17-16-13/h2-8H,15H2,1H3,(H,17,18)
InChIKeyLEPSVGYDJWEWSZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.67
Rot. Bonds2

About 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one

4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one (PubChem CID 82036637) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one
PubChem CID82036637
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one
SMILESCC(N)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C14H13N3OS/c1-8(15)11-6-7-12(19-11)13-9-4-2-3-5-10(9)14(18)17-16-13/h2-8H,15H2,1H3,(H,17,18)
InChIKeyLEPSVGYDJWEWSZ-UHFFFAOYSA-N
XLogP2.67
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methoxythiophen-2-yl)-2H-phthalazin-1-one
CID 11777276
5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
CID 10333419
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one
CID 80531959
4-(5-methyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
CID 121012576
4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
CID 57409199
bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
CID 175772507
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
2-amino-N-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]methyl]propanamide
CID 23449563
4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one
CID 160790771
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one (CID 82036637) is 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one is CC(N)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one?
The InChIKey is LEPSVGYDJWEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8(15)11-6-7-12(19-11)13-9-4-2-3-5-10(9)14(18)17-16-13/h2-8H,15H2,1H3,(H,17,18).
What are the key properties of 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one?
4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one has a molecular weight of 271.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 82036637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).