3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid

C13H18ClNO3S — CID 103400169

IUPAC3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1csc(C(=O)NC(C)(C)C(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H18ClNO3S/c1-7-6-19-9(8(7)14)10(16)15-13(4,5)12(2,3)11(17)18/h6H,1-5H3,(H,15,16)(H,17,18)
InChIKeyYLDTXDMFBXJUJE-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.33
Rot. Bonds4

About 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid

3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 103400169) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID103400169
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1csc(C(=O)NC(C)(C)C(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H18ClNO3S/c1-7-6-19-9(8(7)14)10(16)15-13(4,5)12(2,3)11(17)18/h6H,1-5H3,(H,15,16)(H,17,18)
InChIKeyYLDTXDMFBXJUJE-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1,3-dibromo-2-methylpropan-2-yl)-4-methylthiophene-2-carboxamide
CID 103406130
3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 103399973
3-chloro-4-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 103403010
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
CID 166222777
3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 103400274
3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107878
N-(2-aminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103400298
3-chloro-N-(1,1-dimethoxypropan-2-yl)-4-methylthiophene-2-carboxamide
CID 103401856
3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 103400150
N-butan-2-yl-3-chloro-4-methylthiophene-2-carboxamide
CID 103402961
3-chloro-N-[1-(hydroxymethyl)cyclopentyl]-4-methylthiophene-2-carboxamide
CID 103403125
2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 103400169) is 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid is Cc1csc(C(=O)NC(C)(C)C(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YLDTXDMFBXJUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-7-6-19-9(8(7)14)10(16)15-13(4,5)12(2,3)11(17)18/h6H,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 303.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 103400169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).