5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid

C12H15NO4S — CID 114117425

IUPAC5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
SMILESCSC1(CNC(=O)c2cc(C(=O)O)co2)CCC1
InChIInChI=1S/C12H15NO4S/c1-18-12(3-2-4-12)7-13-10(14)9-5-8(6-17-9)11(15)16/h5-6H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNJZCJSYYRVEID-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.99
Rot. Bonds5

About 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid

5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid (PubChem CID 114117425) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
PubChem CID114117425
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
SMILESCSC1(CNC(=O)c2cc(C(=O)O)co2)CCC1
InChIInChI=1S/C12H15NO4S/c1-18-12(3-2-4-12)7-13-10(14)9-5-8(6-17-9)11(15)16/h5-6H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNJZCJSYYRVEID-UHFFFAOYSA-N
XLogP1.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-ethylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104623369
6-methyl-5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 146108167
4-(chloromethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzamide
CID 114115852
5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylic acid
CID 104607222
4-(bromomethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzamide
CID 114115857
5-(2-acetamidoethylcarbamoyl)furan-3-carboxylic acid
CID 104607173
5-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]furan-3-carboxylic acid
CID 113432244
1-tert-butyl-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 107265865
N-[(1-methylsulfanylcyclobutyl)methyl]-1H-indole-5-carboxamide
CID 107271586
N-[(1-methylsulfanylcyclopentyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 114117445
N-[(1-methylsulfanylcyclobutyl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 114117442
5-bromo-4-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-2-carboxamide
CID 107299384

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid (CID 114117425) is 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid is CSC1(CNC(=O)c2cc(C(=O)O)co2)CCC1.
What is the InChIKey of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is WNJZCJSYYRVEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-12(3-2-4-12)7-13-10(14)9-5-8(6-17-9)11(15)16/h5-6H,2-4,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid?
5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 114117425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).