3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide

C21H28ClN3OS — CID 78871161

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCN1CCN(CCCCNC(=O)C=Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H28ClN3OS/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-20(26)10-9-19-21(22)17-7-3-4-8-18(17)27-19/h3-4,7-10H,2,5-6,11-16H2,1H3,(H,23,26)
InChIKeyPESQYMLUKNCQQA-UHFFFAOYSA-N
MW406.00 g/mol
LogP4.10
Rot. Bonds8

About 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide

3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide (PubChem CID 78871161) has the molecular formula C21H28ClN3OS and a molecular weight of 406.00 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
PubChem CID78871161
Molecular FormulaC21H28ClN3OS
Molecular Weight406.00 g/mol
Exact Mass405.16
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCN1CCN(CCCCNC(=O)C=Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H28ClN3OS/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-20(26)10-9-19-21(22)17-7-3-4-8-18(17)27-19/h3-4,7-10H,2,5-6,11-16H2,1H3,(H,23,26)
InChIKeyPESQYMLUKNCQQA-UHFFFAOYSA-N
XLogP4.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide (CID 78871161) is 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide is CCN1CCN(CCCCNC(=O)C=Cc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The InChIKey is PESQYMLUKNCQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3OS/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-20(26)10-9-19-21(22)17-7-3-4-8-18(17)27-19/h3-4,7-10H,2,5-6,11-16H2,1H3,(H,23,26).
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide has a molecular weight of 406.00 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide is sourced from PubChem (CID 78871161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).