1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid

C14H12BrNO2S — CID 86291819

IUPAC1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3cc(Br)ccc23)CCC1
InChIInChI=1S/C14H12BrNO2S/c15-9-2-3-10-11(8-9)16-7-4-12(10)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)
InChIKeyKMVVYVGPRHWVSR-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.10
Rot. Bonds3

About 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid

1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86291819) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID86291819
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccnc3cc(Br)ccc23)CCC1
InChIInChI=1S/C14H12BrNO2S/c15-9-2-3-10-11(8-9)16-7-4-12(10)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)
InChIKeyKMVVYVGPRHWVSR-UHFFFAOYSA-N
XLogP4.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid (CID 86291819) is 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccnc3cc(Br)ccc23)CCC1.
What is the InChIKey of 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is KMVVYVGPRHWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-9-2-3-10-11(8-9)16-7-4-12(10)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18).
What are the key properties of 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid?
1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 338.23 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86291819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).