N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine

C20H17N3S — CID 15295309

IUPACN-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine
SMILESCC(Nc1nnc(-c2ccsc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C20H17N3S/c1-14(15-7-3-2-4-8-15)21-20-18-10-6-5-9-17(18)19(22-23-20)16-11-12-24-13-16/h2-14H,1H3,(H,21,23)
InChIKeyKUZOQQZMXDVWHP-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.53
Rot. Bonds4

About N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine

N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine (PubChem CID 15295309) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine
PubChem CID15295309
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC NameN-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine
SMILESCC(Nc1nnc(-c2ccsc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C20H17N3S/c1-14(15-7-3-2-4-8-15)21-20-18-10-6-5-9-17(18)19(22-23-20)16-11-12-24-13-16/h2-14H,1H3,(H,21,23)
InChIKeyKUZOQQZMXDVWHP-UHFFFAOYSA-N
XLogP5.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine?
The IUPAC name of N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine (CID 15295309) is N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine?
The canonical SMILES for N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine is CC(Nc1nnc(-c2ccsc2)c2ccccc12)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine?
The InChIKey is KUZOQQZMXDVWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c1-14(15-7-3-2-4-8-15)21-20-18-10-6-5-9-17(18)19(22-23-20)16-11-12-24-13-16/h2-14H,1H3,(H,21,23).
What are the key properties of N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine?
N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine has a molecular weight of 331.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-thiophen-3-ylphthalazin-1-amine is sourced from PubChem (CID 15295309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).