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

C13H19N3O4S — CID 63114207

IUPAC2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
SMILESCNC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7(2)6-9(10(17)14-3)15-13(20)16-11-8(12(18)19)4-5-21-11/h4-5,7,9H,6H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyNAFWJSKJDIQABL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.73
Rot. Bonds6

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

2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63114207) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63114207
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
SMILESCNC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7(2)6-9(10(17)14-3)15-13(20)16-11-8(12(18)19)4-5-21-11/h4-5,7,9H,6H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyNAFWJSKJDIQABL-UHFFFAOYSA-N
XLogP1.73
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid (CID 63114207) is 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid is CNC(=O)C(CC(C)C)NC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is NAFWJSKJDIQABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7(2)6-9(10(17)14-3)15-13(20)16-11-8(12(18)19)4-5-21-11/h4-5,7,9H,6H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid?
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).