2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid

C13H21N3O3S — CID 106049277

IUPAC2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-9(2)16(3)7-4-6-14-13(19)15-11-10(12(17)18)5-8-20-11/h5,8-9H,4,6-7H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyVJIJWZQNZPGWOJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.30
Rot. Bonds7

About 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid

2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 106049277) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID106049277
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-9(2)16(3)7-4-6-14-13(19)15-11-10(12(17)18)5-8-20-11/h5,8-9H,4,6-7H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyVJIJWZQNZPGWOJ-UHFFFAOYSA-N
XLogP2.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid (CID 106049277) is 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid is CC(C)N(C)CCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is VJIJWZQNZPGWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)16(3)7-4-6-14-13(19)15-11-10(12(17)18)5-8-20-11/h5,8-9H,4,6-7H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid?
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 106049277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).