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

C12H17NO4S — CID 120822640

IUPAC2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)SC)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-9-8(12(15)16)5-10(17-9)11(14)13-6-7(2)18-3/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNBDZNYGUGNUBCU-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.02
Rot. Bonds6

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

2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid (PubChem CID 120822640) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
PubChem CID120822640
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC(C)SC)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-9-8(12(15)16)5-10(17-9)11(14)13-6-7(2)18-3/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNBDZNYGUGNUBCU-UHFFFAOYSA-N
XLogP2.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822077
2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821076
5-[2-(4-chlorophenoxy)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822081
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-[(4-hydroxy-2-phenylbutyl)carbamoyl]furan-3-carboxylic acid
CID 120821888
2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
5-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821756
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
2-ethyl-5-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120821645
2-ethyl-5-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120820753
5-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821000

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid (CID 120822640) is 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid is CCc1oc(C(=O)NCC(C)SC)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
The InChIKey is NBDZNYGUGNUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-9-8(12(15)16)5-10(17-9)11(14)13-6-7(2)18-3/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid?
2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 120822640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).