2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

C14H22N2O4S — CID 63114436

IUPAC2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCCCOCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-7-20-8-6-15-14(19)16-12-11(13(17)18)9(2)10(3)21-12/h4-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyCWKKDRULPGDFTH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.00
Rot. Bonds8

About 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114436) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114436
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCCCOCCNC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-7-20-8-6-15-14(19)16-12-11(13(17)18)9(2)10(3)21-12/h4-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyCWKKDRULPGDFTH-UHFFFAOYSA-N
XLogP3.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 107414198

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 63114436) is 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is CCCCOCCNC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is CWKKDRULPGDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-7-20-8-6-15-14(19)16-12-11(13(17)18)9(2)10(3)21-12/h4-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).