1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid

C15H15NO4S — CID 115337922

IUPAC1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccnc3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO4S/c17-14(18)15(6-8-21(19,20)10-15)9-11-5-7-16-13-4-2-1-3-12(11)13/h1-5,7H,6,8-10H2,(H,17,18)
InChIKeyLRMGJAIIUNBAGO-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.67
Rot. Bonds3

About 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid (PubChem CID 115337922) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
PubChem CID115337922
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccnc3ccccc23)CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO4S/c17-14(18)15(6-8-21(19,20)10-15)9-11-5-7-16-13-4-2-1-3-12(11)13/h1-5,7H,6,8-10H2,(H,17,18)
InChIKeyLRMGJAIIUNBAGO-UHFFFAOYSA-N
XLogP1.67
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(quinolin-4-ylmethyl)cycloheptane-1-carboxylic acid
CID 79423213
3-ethyl-1-(quinolin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 79423240
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
1-[(quinoline-4-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449424
3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113289960
1-[1-(aminomethyl)cyclohexyl]-2-quinolin-4-ylethanone
CID 116600615
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991972
4-(cyclopropylmethyl)-1-quinolin-4-ylpiperidine-4-carboxylic acid
CID 56877227
1-(quinoline-4-carbonylamino)cyclopentane-1-carboxylic acid
CID 112726709
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
2,2-dimethyl-1-(quinolin-4-ylmethyl)cyclohexan-1-amine
CID 79834580

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid (CID 115337922) is 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid is O=C(O)C1(Cc2ccnc3ccccc23)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid?
The InChIKey is LRMGJAIIUNBAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-14(18)15(6-8-21(19,20)10-15)9-11-5-7-16-13-4-2-1-3-12(11)13/h1-5,7H,6,8-10H2,(H,17,18).
What are the key properties of 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115337922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).