5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

C15H13F2NO4S2 — CID 51121385

IUPAC5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(F)c(F)cc32)sc1C(=O)O
InChIInChI=1S/C15H13F2NO4S2/c1-8-5-13(23-14(8)15(19)20)24(21,22)18-4-2-3-9-6-10(16)11(17)7-12(9)18/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyWWVYKYWIVRYZNL-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.17
Rot. Bonds3

About 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 51121385) has the molecular formula C15H13F2NO4S2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
PubChem CID51121385
Molecular FormulaC15H13F2NO4S2
Molecular Weight373.40 g/mol
Exact Mass373.03
IUPAC Name5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(F)c(F)cc32)sc1C(=O)O
InChIInChI=1S/C15H13F2NO4S2/c1-8-5-13(23-14(8)15(19)20)24(21,22)18-4-2-3-9-6-10(16)11(17)7-12(9)18/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyWWVYKYWIVRYZNL-UHFFFAOYSA-N
XLogP3.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (CID 51121385) is 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCc3cc(F)c(F)cc32)sc1C(=O)O.
What is the InChIKey of 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is WWVYKYWIVRYZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S2/c1-8-5-13(23-14(8)15(19)20)24(21,22)18-4-2-3-9-6-10(16)11(17)7-12(9)18/h5-7H,2-4H2,1H3,(H,19,20).
What are the key properties of 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 51121385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).