5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid

C16H23NO4S — CID 122110467

IUPAC5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(OC1CCCCCC1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H23NO4S/c1-11(21-12-6-4-2-3-5-7-12)15(18)17-10-13-8-9-14(22-13)16(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyWQWWIOBJXNPBLZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.19
Rot. Bonds6

About 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid

5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 122110467) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid
PubChem CID122110467
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(OC1CCCCCC1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H23NO4S/c1-11(21-12-6-4-2-3-5-7-12)15(18)17-10-13-8-9-14(22-13)16(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyWQWWIOBJXNPBLZ-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110600
5-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110260
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
2-cycloheptyloxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 71970064
5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377803
5-[[[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110568
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574
5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110463
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
N-(3-aminobutyl)-2-cycloheptyloxypropanamide
CID 119498510

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid (CID 122110467) is 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid is CC(OC1CCCCCC1)C(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is WQWWIOBJXNPBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(21-12-6-4-2-3-5-7-12)15(18)17-10-13-8-9-14(22-13)16(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid?
5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cycloheptyloxypropanoylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).