2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

C12H18N2O5S2 — CID 6503964

IUPAC2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H18N2O5S2/c1-4-13-11(15)9-5-8(6-20-9)21(18,19)14-10(7(2)3)12(16)17/h5-7,10,14H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyCTGFBBQWTLLSHZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.89
Rot. Bonds7

About 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 6503964) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID6503964
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C12H18N2O5S2/c1-4-13-11(15)9-5-8(6-20-9)21(18,19)14-10(7(2)3)12(16)17/h5-7,10,14H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyCTGFBBQWTLLSHZ-UHFFFAOYSA-N
XLogP0.89
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[(4-phenoxyphenyl)sulfamoyl]thiophene-2-carboxamide
CID 6504000
(2R)-2-[(5-carbamoylthiophen-3-yl)sulfonylamino]propanoic acid
CID 40634872
2-[[5-(phenylcarbamoyl)thiophen-3-yl]sulfonylamino]propanoic acid
CID 6504034
4-[[1-(diethylamino)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 61073022
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
N-(2-amino-2-methylpropyl)-4-(methylsulfamoyl)thiophene-2-carboxamide
CID 119630138
4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 114414816
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
CID 59369604
CID 59369604
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
2-[[4-(propan-2-ylsulfamoyl)thiophene-2-carbonyl]amino]benzoic acid
CID 6504079
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 6503964) is 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is CCNC(=O)c1cc(S(=O)(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CTGFBBQWTLLSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-4-13-11(15)9-5-8(6-20-9)21(18,19)14-10(7(2)3)12(16)17/h5-7,10,14H,4H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylcarbamoyl)thiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 6503964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).