(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C21H26ClN3OS — CID 17491816

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C21H26ClN3OS/c22-21-17-5-1-2-6-18(17)27-19(21)7-8-20(26)25-15-13-24(14-16-25)12-11-23-9-3-4-10-23/h1-2,5-8H,3-4,9-16H2/b8-7+
InChIKeyIGNRMWHYMAAMFG-BQYQJAHWSA-N
MW403.98 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 17491816) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID17491816
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C21H26ClN3OS/c22-21-17-5-1-2-6-18(17)27-19(21)7-8-20(26)25-15-13-24(14-16-25)12-11-23-9-3-4-10-23/h1-2,5-8H,3-4,9-16H2/b8-7+
InChIKeyIGNRMWHYMAAMFG-BQYQJAHWSA-N
XLogP3.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 17491816) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IGNRMWHYMAAMFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c22-21-17-5-1-2-6-18(17)27-19(21)7-8-20(26)25-15-13-24(14-16-25)12-11-23-9-3-4-10-23/h1-2,5-8H,3-4,9-16H2/b8-7+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.98 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17491816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).