6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid

C19H14ClNO2S — CID 145293220

IUPAC6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid
SMILESCc1cc(Cl)cc2c(C(=O)O)cc(-c3cc4c(s3)C=CCC4)nc12
InChIInChI=1S/C19H14ClNO2S/c1-10-6-12(20)8-13-14(19(22)23)9-15(21-18(10)13)17-7-11-4-2-3-5-16(11)24-17/h3,5-9H,2,4H2,1H3,(H,22,23)
InChIKeyYOFWFQLYZINPBL-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.58
Rot. Bonds2

About 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid

6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid (PubChem CID 145293220) has the molecular formula C19H14ClNO2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid
PubChem CID145293220
Molecular FormulaC19H14ClNO2S
Molecular Weight355.85 g/mol
Exact Mass355.04
IUPAC Name6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid
SMILESCc1cc(Cl)cc2c(C(=O)O)cc(-c3cc4c(s3)C=CCC4)nc12
InChIInChI=1S/C19H14ClNO2S/c1-10-6-12(20)8-13-14(19(22)23)9-15(21-18(10)13)17-7-11-4-2-3-5-16(11)24-17/h3,5-9H,2,4H2,1H3,(H,22,23)
InChIKeyYOFWFQLYZINPBL-UHFFFAOYSA-N
XLogP5.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-(5-chlorothiophen-2-yl)-8-methylquinoline-4-carboxylic acid
CID 5024097
6-chloro-8-methyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 4261333
2-(4-bromothiophen-2-yl)-6-fluoro-8-methylquinoline-4-carboxylic acid
CID 107354659
7-chloro-2-(5-chlorothiophen-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4016668
2-(1,3-benzoxazol-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
CID 126751054
8-fluoro-6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
CID 63463310
6-chloro-8-hydroxy-2-methylquinoline-4-carboxylic acid
CID 154201700
6-chloro-2,4-dimethylquinoline-8-carboxylic acid
CID 82574745
2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 5202236
2-(5-bromothiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 63462150
6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5258869
[8-methyl-2-(5-methylthiophen-2-yl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 35330795

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid (CID 145293220) is 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid is Cc1cc(Cl)cc2c(C(=O)O)cc(-c3cc4c(s3)C=CCC4)nc12.
What is the InChIKey of 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid?
The InChIKey is YOFWFQLYZINPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S/c1-10-6-12(20)8-13-14(19(22)23)9-15(21-18(10)13)17-7-11-4-2-3-5-16(11)24-17/h3,5-9H,2,4H2,1H3,(H,22,23).
What are the key properties of 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid?
6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid has a molecular weight of 355.85 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,5-dihydro-1-benzothiophen-2-yl)-8-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 145293220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).