5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid

C12H18N2O3S — CID 115356130

IUPAC5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)NC(=O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)14-10(15)6-13-5-9-4-8(7-18-9)11(16)17/h4,7,13H,5-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKUGBJAPOBIYXIP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.45
Rot. Bonds5

About 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 115356130) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID115356130
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)NC(=O)CNCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)14-10(15)6-13-5-9-4-8(7-18-9)11(16)17/h4,7,13H,5-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKUGBJAPOBIYXIP-UHFFFAOYSA-N
XLogP1.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

N-tert-butyl-2-(1,3-thiazol-5-ylmethylamino)acetamide
CID 81422252
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
CID 106328425
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
CID 106145745
N-tert-butyl-2-[(2,4,6-trimethylphenyl)methylamino]acetamide
CID 47177896
5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
CID 114164019
5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
CID 104759331
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 115564080
N-tert-butyl-2-(1,3-thiazol-2-ylmethylamino)acetamide
CID 78969112
5-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]thiophene-3-carboxylic acid
CID 106380427
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 107643616

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid (CID 115356130) is 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid is CC(C)(C)NC(=O)CNCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is KUGBJAPOBIYXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)14-10(15)6-13-5-9-4-8(7-18-9)11(16)17/h4,7,13H,5-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 115356130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).