1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C17H16N4OS — CID 2932774

IUPAC1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1csc2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16N4OS/c22-16(14-12-23-15-5-2-1-4-13(14)15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h1-7,12H,8-11H2
InChIKeyARLVQCCEBBZCQB-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds2

About 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2932774) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2932774
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1csc2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16N4OS/c22-16(14-12-23-15-5-2-1-4-13(14)15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h1-7,12H,8-11H2
InChIKeyARLVQCCEBBZCQB-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
1-benzothiophen-3-yl-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
CID 1223722
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
1-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671529
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
(2-chloroquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8010507
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
(4-phenylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 68701618

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2932774) is 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1csc2ccccc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ARLVQCCEBBZCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(14-12-23-15-5-2-1-4-13(14)15)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h1-7,12H,8-11H2.
What are the key properties of 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2932774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).