5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

C16H19NO3S — CID 19450857

IUPAC5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)NCCS)o2)cc1C
InChIInChI=1S/C16H19NO3S/c1-11-3-4-13(9-12(11)2)19-10-14-5-6-15(20-14)16(18)17-7-8-21/h3-6,9,21H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyRCHOSVJSYADIOE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.14
Rot. Bonds6

About 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (PubChem CID 19450857) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
PubChem CID19450857
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)NCCS)o2)cc1C
InChIInChI=1S/C16H19NO3S/c1-11-3-4-13(9-12(11)2)19-10-14-5-6-15(20-14)16(18)17-7-8-21/h3-6,9,21H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyRCHOSVJSYADIOE-UHFFFAOYSA-N
XLogP3.14
TPSA51.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19446639
5-[(2-methylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19455044
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19416994
5-[(3,4-dimethylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 19450839
5-[(4-methylphenoxy)methyl]-N-propylfuran-2-carboxamide
CID 2200397
N-(3,4-dichlorophenyl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450784
N-(3,4-dimethylphenyl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 18830628
5-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19463380
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-[2-(diethylamino)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461738
5-[(3,4-dimethylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19450775
5-[(3,5-dimethylphenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463410

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (CID 19450857) is 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)NCCS)o2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The InChIKey is RCHOSVJSYADIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-4-13(9-12(11)2)19-10-14-5-6-15(20-14)16(18)17-7-8-21/h3-6,9,21H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is sourced from PubChem (CID 19450857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).