5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid

C11H14N2O5S — CID 22285238

IUPAC5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(N)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)18-10(17)13(12)8(14)6-4-5-7(19-6)9(15)16/h4-5H,12H2,1-3H3,(H,15,16)
InChIKeyBOQCOJAFXZPEQT-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.70
Rot. Bonds2

About 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid

5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 22285238) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID22285238
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(N)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)18-10(17)13(12)8(14)6-4-5-7(19-6)9(15)16/h4-5H,12H2,1-3H3,(H,15,16)
InChIKeyBOQCOJAFXZPEQT-UHFFFAOYSA-N
XLogP1.70
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
CID 161184560
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106
5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 23398266
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
5-[(2-methoxy-2-methylpropyl)carbamoyl]thiophene-2-carboxylic acid
CID 104764730
tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid
CID 161365700
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
4-(4-carboxyphenyl)sulfanylbenzoic acid;thiophene-2,5-dicarboxylic acid
CID 70563110
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid (CID 22285238) is 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N(N)C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is BOQCOJAFXZPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-11(2,3)18-10(17)13(12)8(14)6-4-5-7(19-6)9(15)16/h4-5H,12H2,1-3H3,(H,15,16).
What are the key properties of 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid?
5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22285238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).