2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid

C17H19NO4S — CID 120822077

IUPAC2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)Sc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-3-14-13(17(20)21)9-15(22-14)16(19)18-10-11(2)23-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIVUFJKLIRGSVJO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.45
Rot. Bonds7

About 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid

2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid (PubChem CID 120822077) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
PubChem CID120822077
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)Sc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-3-14-13(17(20)21)9-15(22-14)16(19)18-10-11(2)23-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIVUFJKLIRGSVJO-UHFFFAOYSA-N
XLogP3.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822640
2-ethyl-5-[(4-hydroxy-2-phenylbutyl)carbamoyl]furan-3-carboxylic acid
CID 120821888
2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821076
5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821950
2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822408
2-ethyl-5-[[2-methyl-2-(2-methylphenyl)propyl]carbamoyl]furan-3-carboxylic acid
CID 120821493
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-ethyl-5-(2-methoxyethylcarbamoyl)furan-3-carboxylic acid
CID 120820543
2-ethyl-5-[methyl(1-phenylethyl)carbamoyl]furan-3-carboxylic acid
CID 120820730
2-ethyl-5-(1-thiophen-2-ylethylcarbamoyl)furan-3-carboxylic acid
CID 120820706
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid (CID 120822077) is 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid is CCc1oc(C(=O)NCC(C)Sc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The InChIKey is IVUFJKLIRGSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-14-13(17(20)21)9-15(22-14)16(19)18-10-11(2)23-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 120822077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).