2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid

C16H17NO2S — CID 65441723

IUPAC2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESC1CC1(CC(=O)O)CSCC2=CC3=C(C=C2)N=CC=C3
InChIInChI=1S/C16H17NO2S/c18-15(19)9-16(5-6-16)11-20-10-12-3-4-14-13(8-12)2-1-7-17-14/h1-4,7-8H,5-6,9-11H2,(H,18,19)
InChIKeyORMRNIRTXAXQFD-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65441723) has the molecular formula C16H17NO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65441723
Molecular FormulaC16H17NO2S
Molecular Weight287.40 g/mol
Exact Mass287.10
IUPAC Name2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESC1CC1(CC(=O)O)CSCC2=CC3=C(C=C2)N=CC=C3
InChIInChI=1S/C16H17NO2S/c18-15(19)9-16(5-6-16)11-20-10-12-3-4-14-13(8-12)2-1-7-17-14/h1-4,7-8H,5-6,9-11H2,(H,18,19)
InChIKeyORMRNIRTXAXQFD-UHFFFAOYSA-N
XLogP2.80
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity356

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 10345293
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-3-methyl-butyric acid
CID 10051746
3-[2-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10096411
2,2-Dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
3-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-propionic acid
CID 10479990
1-(Quinolin-4-ylthio)cyclobutanecarboxylic acid
CID 86279861
1-((6-(2-Fluorophenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291609
1-((6-(2-(Trifluoromethyl)phenyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291610
1-((6-Cyclopropylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291611
1-((6-Methylquinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86291818
1-((6-(Trifluoromethyl)quinolin-4-yl)thio)cyclobutanecarboxylic acid
CID 86294126

Frequently Asked Questions

What is the IUPAC name of 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65441723) is 2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid is C1CC1(CC(=O)O)CSCC2=CC3=C(C=C2)N=CC=C3.
What is the InChIKey of 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is ORMRNIRTXAXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-15(19)9-16(5-6-16)11-20-10-12-3-4-14-13(8-12)2-1-7-17-14/h1-4,7-8H,5-6,9-11H2,(H,18,19).
What are the key properties of 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 287.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(Quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).