5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

C15H14BrNO4S2 — CID 56797696

IUPAC5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(Br)ccc32)sc1C(=O)O
InChIInChI=1S/C15H14BrNO4S2/c1-9-7-13(22-14(9)15(18)19)23(20,21)17-6-2-3-10-8-11(16)4-5-12(10)17/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)
InChIKeyROWURZZFRLXCLH-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.66
Rot. Bonds3

About 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 56797696) has the molecular formula C15H14BrNO4S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
PubChem CID56797696
Molecular FormulaC15H14BrNO4S2
Molecular Weight416.32 g/mol
Exact Mass414.95
IUPAC Name5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(Br)ccc32)sc1C(=O)O
InChIInChI=1S/C15H14BrNO4S2/c1-9-7-13(22-14(9)15(18)19)23(20,21)17-6-2-3-10-8-11(16)4-5-12(10)17/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)
InChIKeyROWURZZFRLXCLH-UHFFFAOYSA-N
XLogP3.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (CID 56797696) is 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCc3cc(Br)ccc32)sc1C(=O)O.
What is the InChIKey of 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is ROWURZZFRLXCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S2/c1-9-7-13(22-14(9)15(18)19)23(20,21)17-6-2-3-10-8-11(16)4-5-12(10)17/h4-5,7-8H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 416.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 56797696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).