1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one

C23H24ClN3O3S2 — CID 53325266

IUPAC1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
SMILESCc1c(S(=O)(=O)N2CCC(=O)c3ccc(N4CCN(C)CC4)cc32)sc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O3S2/c1-15-19-13-16(24)3-6-22(19)31-23(15)32(29,30)27-8-7-21(28)18-5-4-17(14-20(18)27)26-11-9-25(2)10-12-26/h3-6,13-14H,7-12H2,1-2H3
InChIKeyLIMSHPZPRXEEFE-UHFFFAOYSA-N
MW490.05 g/mol
LogP4.40
Rot. Bonds3

About 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one

1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one (PubChem CID 53325266) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
PubChem CID53325266
Molecular FormulaC23H24ClN3O3S2
Molecular Weight490.05 g/mol
Exact Mass489.09
IUPAC Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
SMILESCc1c(S(=O)(=O)N2CCC(=O)c3ccc(N4CCN(C)CC4)cc32)sc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O3S2/c1-15-19-13-16(24)3-6-22(19)31-23(15)32(29,30)27-8-7-21(28)18-5-4-17(14-20(18)27)26-11-9-25(2)10-12-26/h3-6,13-14H,7-12H2,1-2H3
InChIKeyLIMSHPZPRXEEFE-UHFFFAOYSA-N
XLogP4.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one?
The IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one (CID 53325266) is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one is Cc1c(S(=O)(=O)N2CCC(=O)c3ccc(N4CCN(C)CC4)cc32)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one?
The InChIKey is LIMSHPZPRXEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-19-13-16(24)3-6-22(19)31-23(15)32(29,30)27-8-7-21(28)18-5-4-17(14-20(18)27)26-11-9-25(2)10-12-26/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one?
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one has a molecular weight of 490.05 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 53325266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).