5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide

C28H27NO3S — CID 19450441

IUPAC5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)cc1
InChIInChI=1S/C28H27NO3S/c1-3-20(2)21-13-15-22(16-14-21)31-19-23-17-18-26(32-23)28(30)29-25-11-7-8-12-27(25)33-24-9-5-4-6-10-24/h4-18,20H,3,19H2,1-2H3,(H,29,30)
InChIKeyDHVGZCFYQHTQNV-UHFFFAOYSA-N
MW457.60 g/mol
LogP7.78
Rot. Bonds9

About 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide (PubChem CID 19450441) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
PubChem CID19450441
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)cc1
InChIInChI=1S/C28H27NO3S/c1-3-20(2)21-13-15-22(16-14-21)31-19-23-17-18-26(32-23)28(30)29-25-11-7-8-12-27(25)33-24-9-5-4-6-10-24/h4-18,20H,3,19H2,1-2H3,(H,29,30)
InChIKeyDHVGZCFYQHTQNV-UHFFFAOYSA-N
XLogP7.78
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-dimethylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19450775
5-[(3-methylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19465579
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451074
5-[(4-butan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19450467
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
5-[(4-butan-2-ylphenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19450520
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463234
methyl 2-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19450595
4-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19450675
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448118
N-[2-(difluoromethylsulfanyl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 43000512
5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19450446

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide (CID 19450441) is 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)cc1.
What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
The InChIKey is DHVGZCFYQHTQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-3-20(2)21-13-15-22(16-14-21)31-19-23-17-18-26(32-23)28(30)29-25-11-7-8-12-27(25)33-24-9-5-4-6-10-24/h4-18,20H,3,19H2,1-2H3,(H,29,30).
What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide is sourced from PubChem (CID 19450441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).