1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone

C22H18ClN3OS — CID 39975838

IUPAC1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H18ClN3OS/c23-15-5-6-17-19(13-15)24-8-7-20(17)25-9-11-26(12-10-25)22(27)18-14-28-21-4-2-1-3-16(18)21/h1-8,13-14H,9-12H2
InChIKeyGWPBAZIFLRXFGW-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.07
Rot. Bonds2

About 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone

1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 39975838) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone
PubChem CID39975838
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H18ClN3OS/c23-15-5-6-17-19(13-15)24-8-7-20(17)25-9-11-26(12-10-25)22(27)18-14-28-21-4-2-1-3-16(18)21/h1-8,13-14H,9-12H2
InChIKeyGWPBAZIFLRXFGW-UHFFFAOYSA-N
XLogP5.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone (CID 39975838) is 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone is O=C(c1csc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is GWPBAZIFLRXFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-15-5-6-17-19(13-15)24-8-7-20(17)25-9-11-26(12-10-25)22(27)18-14-28-21-4-2-1-3-16(18)21/h1-8,13-14H,9-12H2.
What are the key properties of 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone?
1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 407.93 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 39975838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).