4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C22H20N4O2S — CID 39979475

IUPAC4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H20N4O2S/c27-21-18-7-2-1-6-17(18)20(23-24-21)22(28)26-11-9-25(10-12-26)13-15-14-29-19-8-4-3-5-16(15)19/h1-8,14H,9-13H2,(H,24,27)
InChIKeyLWHLLVWZBBBBKV-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.10
Rot. Bonds3

About 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 39979475) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID39979475
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H20N4O2S/c27-21-18-7-2-1-6-17(18)20(23-24-21)22(28)26-11-9-25(10-12-26)13-15-14-29-19-8-4-3-5-16(15)19/h1-8,14H,9-13H2,(H,24,27)
InChIKeyLWHLLVWZBBBBKV-UHFFFAOYSA-N
XLogP3.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 37273690
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 18138912
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 39979475) is 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is LWHLLVWZBBBBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21-18-7-2-1-6-17(18)20(23-24-21)22(28)26-11-9-25(10-12-26)13-15-14-29-19-8-4-3-5-16(15)19/h1-8,14H,9-13H2,(H,24,27).
What are the key properties of 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 404.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 39979475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).