4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one

C18H16ClN3OS — CID 70715408

IUPAC4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2cc3ccc(Cl)cc3nc2-c2ccsc2)CCN1
InChIInChI=1S/C18H16ClN3OS/c19-15-2-1-12-7-14(9-22-5-4-20-17(23)10-22)18(21-16(12)8-15)13-3-6-24-11-13/h1-3,6-8,11H,4-5,9-10H2,(H,20,23)
InChIKeyUFEBMVPAGSAPSV-UHFFFAOYSA-N
MW357.87 g/mol
LogP3.55
Rot. Bonds3

About 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one

4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one (PubChem CID 70715408) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one
PubChem CID70715408
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2cc3ccc(Cl)cc3nc2-c2ccsc2)CCN1
InChIInChI=1S/C18H16ClN3OS/c19-15-2-1-12-7-14(9-22-5-4-20-17(23)10-22)18(21-16(12)8-15)13-3-6-24-11-13/h1-3,6-8,11H,4-5,9-10H2,(H,20,23)
InChIKeyUFEBMVPAGSAPSV-UHFFFAOYSA-N
XLogP3.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one (CID 70715408) is 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one is O=C1CN(Cc2cc3ccc(Cl)cc3nc2-c2ccsc2)CCN1.
What is the InChIKey of 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one?
The InChIKey is UFEBMVPAGSAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-15-2-1-12-7-14(9-22-5-4-20-17(23)10-22)18(21-16(12)8-15)13-3-6-24-11-13/h1-3,6-8,11H,4-5,9-10H2,(H,20,23).
What are the key properties of 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one?
4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one has a molecular weight of 357.87 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one is sourced from PubChem (CID 70715408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).