5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid

C14H17NO3S — CID 122110257

IUPAC5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESC=CCC1(C(=O)NCc2ccc(C(=O)O)s2)CCC1
InChIInChI=1S/C14H17NO3S/c1-2-6-14(7-3-8-14)13(18)15-9-10-4-5-11(19-10)12(16)17/h2,4-5H,1,3,6-9H2,(H,15,18)(H,16,17)
InChIKeyPLPIDYHHESYLRR-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.81
Rot. Bonds6

About 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110257) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110257
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESC=CCC1(C(=O)NCc2ccc(C(=O)O)s2)CCC1
InChIInChI=1S/C14H17NO3S/c1-2-6-14(7-3-8-14)13(18)15-9-10-4-5-11(19-10)12(16)17/h2,4-5H,1,3,6-9H2,(H,15,18)(H,16,17)
InChIKeyPLPIDYHHESYLRR-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[(1-ethylcyclohexanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110239
5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110206
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103263988
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114095055
5-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110600
1-(hydroxymethyl)-N-(thiophen-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184040
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 115437904
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110815
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106102577
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110257) is 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid is C=CCC1(C(=O)NCc2ccc(C(=O)O)s2)CCC1.
What is the InChIKey of 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PLPIDYHHESYLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-6-14(7-3-8-14)13(18)15-9-10-4-5-11(19-10)12(16)17/h2,4-5H,1,3,6-9H2,(H,15,18)(H,16,17).
What are the key properties of 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).