4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid

C11H13NO4S — CID 104983067

IUPAC4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C11H13NO4S/c1-6-5-17-9(11(14)15)8(6)12-10(13)7-3-2-4-16-7/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyQWAIZLAPWKYVJF-ZETCQYMHSA-N
MW255.29 g/mol
LogP1.87
Rot. Bonds3

About 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid

4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 104983067) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID104983067
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C11H13NO4S/c1-6-5-17-9(11(14)15)8(6)12-10(13)7-3-2-4-16-7/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyQWAIZLAPWKYVJF-ZETCQYMHSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
(2S)-N-(4-methyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 1086809
(2R)-N-(2-ethyl-6-methylphenyl)oxolane-2-carboxamide
CID 887643
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
N-(2-bromo-6-fluoro-3-methylphenyl)oxolane-2-carboxamide
CID 122145963
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
(2R)-N-(4-bromo-3,5-dimethylphenyl)oxolane-2-carboxamide
CID 103582033
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 104983067) is 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)[C@@H]1CCCO1.
What is the InChIKey of 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is QWAIZLAPWKYVJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-6-5-17-9(11(14)15)8(6)12-10(13)7-3-2-4-16-7/h5,7H,2-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid?
4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(2S)-oxolane-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 104983067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).