5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid

C13H13NO4S — CID 113370700

IUPAC5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
SMILESCC(C)Oc1cccnc1Sc1ccc(C(=O)O)o1
InChIInChI=1S/C13H13NO4S/c1-8(2)17-9-4-3-7-14-12(9)19-11-6-5-10(18-11)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyJNRPRMNAWSCOHJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.31
Rot. Bonds5

About 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid

5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid (PubChem CID 113370700) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
PubChem CID113370700
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
SMILESCC(C)Oc1cccnc1Sc1ccc(C(=O)O)o1
InChIInChI=1S/C13H13NO4S/c1-8(2)17-9-4-3-7-14-12(9)19-11-6-5-10(18-11)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyJNRPRMNAWSCOHJ-UHFFFAOYSA-N
XLogP3.31
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid (CID 113370700) is 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid is CC(C)Oc1cccnc1Sc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The InChIKey is JNRPRMNAWSCOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8(2)17-9-4-3-7-14-12(9)19-11-6-5-10(18-11)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 113370700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).