2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine

C26H21N3O2S2 — CID 68878297

IUPAC2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine
SMILESCc1ccc2sc(S(=O)(=O)N3CCc4c(ccnc4-c4ccc5ccccc5n4)C3)cc2c1
InChIInChI=1S/C26H21N3O2S2/c1-17-6-9-24-20(14-17)15-25(32-24)33(30,31)29-13-11-21-19(16-29)10-12-27-26(21)23-8-7-18-4-2-3-5-22(18)28-23/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyLIRUUIHEYOXQSY-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.57
Rot. Bonds3

About 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine

2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine (PubChem CID 68878297) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine.

Molecular Properties

Compound Name2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine
PubChem CID68878297
Molecular FormulaC26H21N3O2S2
Molecular Weight471.61 g/mol
Exact Mass471.11
IUPAC Name2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine
SMILESCc1ccc2sc(S(=O)(=O)N3CCc4c(ccnc4-c4ccc5ccccc5n4)C3)cc2c1
InChIInChI=1S/C26H21N3O2S2/c1-17-6-9-24-20(14-17)15-25(32-24)33(30,31)29-13-11-21-19(16-29)10-12-27-26(21)23-8-7-18-4-2-3-5-22(18)28-23/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyLIRUUIHEYOXQSY-UHFFFAOYSA-N
XLogP5.57
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine?
The IUPAC name of 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine (CID 68878297) is 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine.
What is the SMILES notation for 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine?
The canonical SMILES for 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine is Cc1ccc2sc(S(=O)(=O)N3CCc4c(ccnc4-c4ccc5ccccc5n4)C3)cc2c1.
What is the InChIKey of 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine?
The InChIKey is LIRUUIHEYOXQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c1-17-6-9-24-20(14-17)15-25(32-24)33(30,31)29-13-11-21-19(16-29)10-12-27-26(21)23-8-7-18-4-2-3-5-22(18)28-23/h2-10,12,14-15H,11,13,16H2,1H3.
What are the key properties of 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine?
2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine has a molecular weight of 471.61 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]-5-quinolin-2-yl-3,4-dihydro-1H-2,6-naphthyridine is sourced from PubChem (CID 68878297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).