2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid

C13H18N2O5S — CID 63114238

IUPAC2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCOC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(2)6-9(12(18)20-3)14-13(19)15-10-8(11(16)17)4-5-21-10/h4-5,7,9H,6H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyCFDKPFKCDKEKCX-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.16
Rot. Bonds6

About 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid

2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63114238) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63114238
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCOC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(2)6-9(12(18)20-3)14-13(19)15-10-8(11(16)17)4-5-21-10/h4-5,7,9H,6H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyCFDKPFKCDKEKCX-UHFFFAOYSA-N
XLogP2.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
CID 63114207
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113457894
2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]thiophene-3-carboxylic acid
CID 43357412
2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114746
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-[(2-methoxyacetyl)amino]thiophene-3-carboxylic acid
CID 16772284
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid (CID 63114238) is 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid is COC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is CFDKPFKCDKEKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7(2)6-9(12(18)20-3)14-13(19)15-10-8(11(16)17)4-5-21-10/h4-5,7,9H,6H2,1-3H3,(H,16,17)(H2,14,15,19).
What are the key properties of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).