4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline

C20H23N3O4S2 — CID 171347648

IUPAC4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(OC)c2c1
InChIInChI=1S/C20H23N3O4S2/c1-26-16-5-6-18-17(13-16)19(27-2)12-15(21-18)14-22-7-9-23(10-8-22)29(24,25)20-4-3-11-28-20/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeySSYYFRYZGKBIIM-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.82
Rot. Bonds6

About 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline

4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline (PubChem CID 171347648) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline.

Molecular Properties

Compound Name4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline
PubChem CID171347648
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(OC)c2c1
InChIInChI=1S/C20H23N3O4S2/c1-26-16-5-6-18-17(13-16)19(27-2)12-15(21-18)14-22-7-9-23(10-8-22)29(24,25)20-4-3-11-28-20/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeySSYYFRYZGKBIIM-UHFFFAOYSA-N
XLogP2.82
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline?
The IUPAC name of 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline (CID 171347648) is 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline.
What is the SMILES notation for 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline?
The canonical SMILES for 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline is COc1ccc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(OC)c2c1.
What is the InChIKey of 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline?
The InChIKey is SSYYFRYZGKBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-26-16-5-6-18-17(13-16)19(27-2)12-15(21-18)14-22-7-9-23(10-8-22)29(24,25)20-4-3-11-28-20/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline?
4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline has a molecular weight of 433.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinoline is sourced from PubChem (CID 171347648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).