5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid

C14H21NO3S — CID 143778792

IUPAC5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)C(C)(C)SN1CCc2oc(C(=O)O)cc2C1
InChIInChI=1S/C14H21NO3S/c1-9(2)14(3,4)19-15-6-5-11-10(8-15)7-12(18-11)13(16)17/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyMBGPKWRJUXKANM-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.42
Rot. Bonds4

About 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid

5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 143778792) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid
PubChem CID143778792
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)C(C)(C)SN1CCc2oc(C(=O)O)cc2C1
InChIInChI=1S/C14H21NO3S/c1-9(2)14(3,4)19-15-6-5-11-10(8-15)7-12(18-11)13(16)17/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyMBGPKWRJUXKANM-UHFFFAOYSA-N
XLogP3.42
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

lithium;hydride;6-methyl-5,7-dihydro-4H-furo[2,3-c]pyridine-2-carboxylic acid
CID 173173809
4,6-dihydrothieno[3,4-b]furan-2-carboxylic acid
CID 84765754
tert-butyl 2-acetyl-5,6-dihydrofuro[3,2-b]pyrrole-4-carboxylate
CID 82382571
4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
CID 82409161
3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid
CID 154504727
2-acetyl-5-methyl-4,7-dihydrofuro[3,2-c]pyridin-6-one
CID 84664538
5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid
CID 146136796
5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
CID 146107382
1-acetyl-3-propan-2-yl-2,3-dihydrofuro[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82376964
N-[4-(5-acetyl-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl)phenyl]-3,5,5-trimethylhexanamide
CID 4126708
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]acetic acid
CID 84812091
2-(4-bromophenyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carboxylic acid
CID 152754583

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid (CID 143778792) is 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid is CC(C)C(C)(C)SN1CCc2oc(C(=O)O)cc2C1.
What is the InChIKey of 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is MBGPKWRJUXKANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)14(3,4)19-15-6-5-11-10(8-15)7-12(18-11)13(16)17/h7,9H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid?
5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbutan-2-ylsulfanyl)-6,7-dihydro-4H-furo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 143778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).