(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone

C18H26N2OS — CID 6466553

IUPAC(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1
InChIInChI=1S/C18H26N2OS/c1-3-7-19-8-10-20(11-9-19)18(21)17-13-15-12-14(4-2)5-6-16(15)22-17/h3,13-14H,1,4-12H2,2H3
InChIKeyDCAZMIOQKYPICU-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.21
Rot. Bonds4

About (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone

(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 6466553) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID6466553
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1
InChIInChI=1S/C18H26N2OS/c1-3-7-19-8-10-20(11-9-19)18(21)17-13-15-12-14(4-2)5-6-16(15)22-17/h3,13-14H,1,4-12H2,2H3
InChIKeyDCAZMIOQKYPICU-UHFFFAOYSA-N
XLogP3.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone (CID 6466553) is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1.
What is the InChIKey of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is DCAZMIOQKYPICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-3-7-19-8-10-20(11-9-19)18(21)17-13-15-12-14(4-2)5-6-16(15)22-17/h3,13-14H,1,4-12H2,2H3.
What are the key properties of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 318.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 6466553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).