5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid

C13H17NO4S — CID 126833547

IUPAC5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1NC(=O)CC1CCOCC1
InChIInChI=1S/C13H17NO4S/c1-8-10(7-11(19-8)13(16)17)14-12(15)6-9-2-4-18-5-3-9/h7,9H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyXAQCRELPDOZYRN-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.51
Rot. Bonds4

About 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid

5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 126833547) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid
PubChem CID126833547
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1NC(=O)CC1CCOCC1
InChIInChI=1S/C13H17NO4S/c1-8-10(7-11(19-8)13(16)17)14-12(15)6-9-2-4-18-5-3-9/h7,9H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyXAQCRELPDOZYRN-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[[2-(oxan-2-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 126833546
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110815
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
N-(2,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 110863603
N-(3,5-dimethoxyphenyl)-2-(oxan-4-yl)acetamide
CID 91918174
N-[2-(ethylaminomethyl)phenyl]-2-(oxan-4-yl)acetamide
CID 119440769
5-[(2-cyclopropylacetyl)amino]thiophene-2-carboxylic acid
CID 43474414
N-(3,5-dichloro-4-hydroxyphenyl)-2-(oxan-4-yl)acetamide
CID 75437896
N-(3-acetylphenyl)-2-(oxan-4-yl)acetamide
CID 110861044
N-(2-cyanophenyl)-2-(oxan-4-yl)acetamide
CID 110864676

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid (CID 126833547) is 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1NC(=O)CC1CCOCC1.
What is the InChIKey of 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XAQCRELPDOZYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-10(7-11(19-8)13(16)17)14-12(15)6-9-2-4-18-5-3-9/h7,9H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[2-(oxan-4-yl)acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 126833547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).