3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid

C14H16N2O4S — CID 63639685

IUPAC3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C14H16N2O4S/c17-11(18)10-9(4-7-21-10)8-16-12(19)14(15-13(16)20)5-2-1-3-6-14/h4,7H,1-3,5-6,8H2,(H,15,20)(H,17,18)
InChIKeyGFSQQVNYVKTYKS-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.20
Rot. Bonds3

About 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid

3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639685) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639685
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C14H16N2O4S/c17-11(18)10-9(4-7-21-10)8-16-12(19)14(15-13(16)20)5-2-1-3-6-14/h4,7H,1-3,5-6,8H2,(H,15,20)(H,17,18)
InChIKeyGFSQQVNYVKTYKS-UHFFFAOYSA-N
XLogP2.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
CID 114512714
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid
CID 82148017
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4810094
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7043462
3-[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 110005115
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 112774081
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103196650
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
N-[4-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 16610630
3-(2-oxopropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610156

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid (CID 63639685) is 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is GFSQQVNYVKTYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-11(18)10-9(4-7-21-10)8-16-12(19)14(15-13(16)20)5-2-1-3-6-14/h4,7H,1-3,5-6,8H2,(H,15,20)(H,17,18).
What are the key properties of 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid?
3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).