1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline

C22H24ClN3O2S2 — CID 18465346

IUPAC1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline
SMILESCc1c(S(=O)(=O)N2CCCc3ccc(N4CCNCC4)cc32)sc2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN3O2S2/c1-15-19-13-17(23)5-7-21(19)29-22(15)30(27,28)26-10-2-3-16-4-6-18(14-20(16)26)25-11-8-24-9-12-25/h4-7,13-14,24H,2-3,8-12H2,1H3
InChIKeyZNJDFLLJJASPLY-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.41
Rot. Bonds3

About 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline

1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline (PubChem CID 18465346) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline
PubChem CID18465346
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline
SMILESCc1c(S(=O)(=O)N2CCCc3ccc(N4CCNCC4)cc32)sc2ccc(Cl)cc12
InChIInChI=1S/C22H24ClN3O2S2/c1-15-19-13-17(23)5-7-21(19)29-22(15)30(27,28)26-10-2-3-16-4-6-18(14-20(16)26)25-11-8-24-9-12-25/h4-7,13-14,24H,2-3,8-12H2,1H3
InChIKeyZNJDFLLJJASPLY-UHFFFAOYSA-N
XLogP4.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline (CID 18465346) is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline is Cc1c(S(=O)(=O)N2CCCc3ccc(N4CCNCC4)cc32)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline?
The InChIKey is ZNJDFLLJJASPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-15-19-13-17(23)5-7-21(19)29-22(15)30(27,28)26-10-2-3-16-4-6-18(14-20(16)26)25-11-8-24-9-12-25/h4-7,13-14,24H,2-3,8-12H2,1H3.
What are the key properties of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline?
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline has a molecular weight of 462.04 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 18465346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).