N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide

C23H25N3O2S — CID 69045363

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C23H25N3O2S/c27-22(12-4-8-18-9-5-13-29-18)24-17-7-3-6-16(14-17)15-21-19-10-1-2-11-20(19)23(28)26-25-21/h3,5-7,9,13-14H,1-2,4,8,10-12,15H2,(H,24,27)(H,26,28)
InChIKeyJHKURAMHMTXKJI-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.26
Rot. Bonds7

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide (PubChem CID 69045363) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide
PubChem CID69045363
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C23H25N3O2S/c27-22(12-4-8-18-9-5-13-29-18)24-17-7-3-6-16(14-17)15-21-19-10-1-2-11-20(19)23(28)26-25-21/h3,5-7,9,13-14H,1-2,4,8,10-12,15H2,(H,24,27)(H,26,28)
InChIKeyJHKURAMHMTXKJI-UHFFFAOYSA-N
XLogP4.26
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide (CID 69045363) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide is O=C(CCCc1cccs1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide?
The InChIKey is JHKURAMHMTXKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-22(12-4-8-18-9-5-13-29-18)24-17-7-3-6-16(14-17)15-21-19-10-1-2-11-20(19)23(28)26-25-21/h3,5-7,9,13-14H,1-2,4,8,10-12,15H2,(H,24,27)(H,26,28).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide has a molecular weight of 407.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 69045363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).