5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid

C14H15NO3S — CID 114011525

IUPAC5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)nc1
InChIInChI=1S/C14H15NO3S/c1-14(2,3)9-4-6-11(15-8-9)19-12-7-5-10(18-12)13(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyNTGPWJPLHMFSGQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.82
Rot. Bonds3

About 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid

5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid (PubChem CID 114011525) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
PubChem CID114011525
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)nc1
InChIInChI=1S/C14H15NO3S/c1-14(2,3)9-4-6-11(15-8-9)19-12-7-5-10(18-12)13(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyNTGPWJPLHMFSGQ-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
CID 63538044
5-[(5-cyano-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
CID 63942215
5-pyridin-2-ylsulfanylfuran-2-carboxylic acid
CID 676679
5-[2-(dimethylamino)pyrimidin-4-yl]sulfanylfuran-2-carboxylic acid
CID 64828686
5-(5-chloropyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
CID 105368993
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-carboxylic acid
CID 60703842
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 107875348
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
5-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
CID 113370700
N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
CID 2821435
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid (CID 114011525) is 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)nc1.
What is the InChIKey of 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
The InChIKey is NTGPWJPLHMFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-14(2,3)9-4-6-11(15-8-9)19-12-7-5-10(18-12)13(16)17/h4-8H,1-3H3,(H,16,17).
What are the key properties of 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid?
5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 114011525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).