methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate

C19H17NO4S2 — CID 20944639

IUPACmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H17NO4S2/c1-24-19(21)17-18(14-9-3-5-11-16(14)25-17)26(22,23)20-12-6-8-13-7-2-4-10-15(13)20/h2-5,7,9-11H,6,8,12H2,1H3
InChIKeyZQWLAKZQBYMZPK-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.83
Rot. Bonds3

About methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate

methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate (PubChem CID 20944639) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
PubChem CID20944639
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Namemethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H17NO4S2/c1-24-19(21)17-18(14-9-3-5-11-16(14)25-17)26(22,23)20-12-6-8-13-7-2-4-10-15(13)20/h2-5,7,9-11H,6,8,12H2,1H3
InChIKeyZQWLAKZQBYMZPK-UHFFFAOYSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 3679748
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923333
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102747623
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate (CID 20944639) is methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate?
The InChIKey is ZQWLAKZQBYMZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-24-19(21)17-18(14-9-3-5-11-16(14)25-17)26(22,23)20-12-6-8-13-7-2-4-10-15(13)20/h2-5,7,9-11H,6,8,12H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate?
methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).