2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid

C12H17N3O4S — CID 63114347

IUPAC2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(C)C(=O)NCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7(2)9(16)13-4-5-14-12(19)15-10-8(11(17)18)3-6-20-10/h3,6-7H,4-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeySDJUPERIEYSQMO-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.34
Rot. Bonds6

About 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid

2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63114347) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID63114347
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(C)C(=O)NCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7(2)9(16)13-4-5-14-12(19)15-10-8(11(17)18)3-6-20-10/h3,6-7H,4-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeySDJUPERIEYSQMO-UHFFFAOYSA-N
XLogP1.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114663
2-(2-carbamoyloxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 83203568
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106340230
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]thiophene-3-carboxylic acid
CID 63113877
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid (CID 63114347) is 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid is CC(C)C(=O)NCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is SDJUPERIEYSQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(2)9(16)13-4-5-14-12(19)15-10-8(11(17)18)3-6-20-10/h3,6-7H,4-5H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid?
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).