2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid

C12H18N2O3S — CID 113457894

IUPAC2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC(NC(=O)Nc1sccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O3S/c1-7(12(2,3)4)13-11(17)14-9-8(10(15)16)5-6-18-9/h5-7H,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyKNUPRDNKCCGVNA-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.00
Rot. Bonds3

About 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid

2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 113457894) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID113457894
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC(NC(=O)Nc1sccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N2O3S/c1-7(12(2,3)4)13-11(17)14-9-8(10(15)16)5-6-18-9/h5-7H,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyKNUPRDNKCCGVNA-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81349543
2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81410521
2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81347210
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
CID 63114207
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114238
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113494919

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid (CID 113457894) is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid is CC(NC(=O)Nc1sccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is KNUPRDNKCCGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(12(2,3)4)13-11(17)14-9-8(10(15)16)5-6-18-9/h5-7H,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 113457894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).