ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate

C19H23NO4S — CID 21046503

IUPACethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(CSc2c(C)cccc2C)o1
InChIInChI=1S/C19H23NO4S/c1-5-23-19(22)14(4)20-18(21)16-10-9-15(24-16)11-25-17-12(2)7-6-8-13(17)3/h6-10,14H,5,11H2,1-4H3,(H,20,21)
InChIKeyYNNFBNXYPKRNRP-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.87
Rot. Bonds7

About ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate

ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate (PubChem CID 21046503) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate
PubChem CID21046503
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(CSc2c(C)cccc2C)o1
InChIInChI=1S/C19H23NO4S/c1-5-23-19(22)14(4)20-18(21)16-10-9-15(24-16)11-25-17-12(2)7-6-8-13(17)3/h6-10,14H,5,11H2,1-4H3,(H,20,21)
InChIKeyYNNFBNXYPKRNRP-UHFFFAOYSA-N
XLogP3.87
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide
CID 21046084
5-[(2-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582719
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046099
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 21046086
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[2-(3-methoxyphenyl)ethyl]furan-2-carboxamide
CID 21046091
N-[(4-cyanocyclohexyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047914
N-[(2,4-dimethoxyphenyl)methyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047159
5-[(2,6-dichlorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 55212131
ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
CID 80717900
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047070
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate (CID 21046503) is ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(CSc2c(C)cccc2C)o1.
What is the InChIKey of ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate?
The InChIKey is YNNFBNXYPKRNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-23-19(22)14(4)20-18(21)16-10-9-15(24-16)11-25-17-12(2)7-6-8-13(17)3/h6-10,14H,5,11H2,1-4H3,(H,20,21).
What are the key properties of ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate?
ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate has a molecular weight of 361.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 21046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).