2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

C13H18N2O5S — CID 63114240

IUPAC2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOC(=O)CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-6-4-5-9(16)20-3/h4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyDUFQRVKBSLCGJR-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.14
Rot. Bonds6

About 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114240) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114240
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOC(=O)CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-6-4-5-9(16)20-3/h4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyDUFQRVKBSLCGJR-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (CID 63114240) is 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is COC(=O)CCCNC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is DUFQRVKBSLCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7-8(2)21-11(10(7)12(17)18)15-13(19)14-6-4-5-9(16)20-3/h4-6H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).