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[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone

C27H25ClN2OS — CID 110498424

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc3ccccc23)cc1
InChIInChI=1S/C27H25ClN2OS/c1-19-9-11-20(12-10-19)17-24-23-7-2-3-8-25(23)32-26(24)27(31)30-15-13-29(14-16-30)22-6-4-5-21(28)18-22/h2-12,18H,13-17H2,1H3
InChIKeyKLJUUEDXYDPSSS-UHFFFAOYSA-N
MW461.03 g/mol
LogP6.42
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone (PubChem CID 110498424) has the molecular formula C27H25ClN2OS and a molecular weight of 461.03 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone
PubChem CID110498424
Molecular FormulaC27H25ClN2OS
Molecular Weight461.03 g/mol
Exact Mass460.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc3ccccc23)cc1
InChIInChI=1S/C27H25ClN2OS/c1-19-9-11-20(12-10-19)17-24-23-7-2-3-8-25(23)32-26(24)27(31)30-15-13-29(14-16-30)22-6-4-5-21(28)18-22/h2-12,18H,13-17H2,1H3
InChIKeyKLJUUEDXYDPSSS-UHFFFAOYSA-N
XLogP6.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone (CID 110498424) is [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone is Cc1ccc(Cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc3ccccc23)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone?
The InChIKey is KLJUUEDXYDPSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2OS/c1-19-9-11-20(12-10-19)17-24-23-7-2-3-8-25(23)32-26(24)27(31)30-15-13-29(14-16-30)22-6-4-5-21(28)18-22/h2-12,18H,13-17H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone has a molecular weight of 461.03 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 110498424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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