3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol

C14H18N2OS — CID 117170857

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol
SMILESCN1CCN(Cc2csc3cccc(O)c23)CC1
InChIInChI=1S/C14H18N2OS/c1-15-5-7-16(8-6-15)9-11-10-18-13-4-2-3-12(17)14(11)13/h2-4,10,17H,5-9H2,1H3
InChIKeyXOVZNJIPGYQGIY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.35
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol

3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol (PubChem CID 117170857) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol
PubChem CID117170857
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol
SMILESCN1CCN(Cc2csc3cccc(O)c23)CC1
InChIInChI=1S/C14H18N2OS/c1-15-5-7-16(8-6-15)9-11-10-18-13-4-2-3-12(17)14(11)13/h2-4,10,17H,5-9H2,1H3
InChIKeyXOVZNJIPGYQGIY-UHFFFAOYSA-N
XLogP2.35
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol (CID 117170857) is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol is CN1CCN(Cc2csc3cccc(O)c23)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol?
The InChIKey is XOVZNJIPGYQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-15-5-7-16(8-6-15)9-11-10-18-13-4-2-3-12(17)14(11)13/h2-4,10,17H,5-9H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol?
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol has a molecular weight of 262.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol is sourced from PubChem (CID 117170857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).