1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C26H17Cl2NO3S — CID 5276989

IUPAC1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc3ccccc3s2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C26H17Cl2NO3S/c27-21-6-3-5-17(24(21)28)10-15-8-9-22-19(11-15)25(30)20(26(31)32)14-29(22)13-18-12-16-4-1-2-7-23(16)33-18/h1-9,11-12,14H,10,13H2,(H,31,32)
InChIKeyMETJPPMAEJXZAM-UHFFFAOYSA-N
MW494.40 g/mol
LogP6.86
Rot. Bonds5

About 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276989) has the molecular formula C26H17Cl2NO3S and a molecular weight of 494.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5276989
Molecular FormulaC26H17Cl2NO3S
Molecular Weight494.40 g/mol
Exact Mass493.03
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc3ccccc3s2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIInChI=1S/C26H17Cl2NO3S/c27-21-6-3-5-17(24(21)28)10-15-8-9-22-19(11-15)25(30)20(26(31)32)14-29(22)13-18-12-16-4-1-2-7-23(16)33-18/h1-9,11-12,14H,10,13H2,(H,31,32)
InChIKeyMETJPPMAEJXZAM-UHFFFAOYSA-N
XLogP6.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5276989) is 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2cc3ccccc3s2)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is METJPPMAEJXZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2NO3S/c27-21-6-3-5-17(24(21)28)10-15-8-9-22-19(11-15)25(30)20(26(31)32)14-29(22)13-18-12-16-4-1-2-7-23(16)33-18/h1-9,11-12,14H,10,13H2,(H,31,32).
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 494.40 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).