3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid

C13H18N2O3S — CID 77033590

IUPAC3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)15-12(18)14-7-10-6-9(8-19-10)4-5-11(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyITGZSHZCEZNEIR-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.44
Rot. Bonds4

About 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77033590) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77033590
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)15-12(18)14-7-10-6-9(8-19-10)4-5-11(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyITGZSHZCEZNEIR-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033763
3-[5-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033956
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107965531
3-[5-[(pyrazine-2-carbonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033765
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77059672
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79159049
(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 104639583
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77033590) is 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid is CC(C)(C)NC(=O)NCc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ITGZSHZCEZNEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)15-12(18)14-7-10-6-9(8-19-10)4-5-11(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77033590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).