aminomethyl thiophene-2-carboxylate

C6H7NO2S — CID 142796710

IUPACaminomethyl thiophene-2-carboxylate
SMILESNCOC(=O)c1cccs1
InChIInChI=1S/C6H7NO2S/c7-4-9-6(8)5-2-1-3-10-5/h1-3H,4,7H2
InChIKeyWNJUIWMPQUHJQX-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.82
Rot. Bonds2

About aminomethyl thiophene-2-carboxylate

aminomethyl thiophene-2-carboxylate (PubChem CID 142796710) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is aminomethyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameaminomethyl thiophene-2-carboxylate
PubChem CID142796710
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Nameaminomethyl thiophene-2-carboxylate
SMILESNCOC(=O)c1cccs1
InChIInChI=1S/C6H7NO2S/c7-4-9-6(8)5-2-1-3-10-5/h1-3H,4,7H2
InChIKeyWNJUIWMPQUHJQX-UHFFFAOYSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
heptyl thiophene-2-carboxylate
CID 574115
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
2,3-dichloropropyl thiophene-2-carboxylate
CID 102162681
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
2-methylprop-2-enoyloxymethyl thiophene-2-carboxylate
CID 20673042
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165

Frequently Asked Questions

What is the IUPAC name of aminomethyl thiophene-2-carboxylate?
The IUPAC name of aminomethyl thiophene-2-carboxylate (CID 142796710) is aminomethyl thiophene-2-carboxylate.
What is the SMILES notation for aminomethyl thiophene-2-carboxylate?
The canonical SMILES for aminomethyl thiophene-2-carboxylate is NCOC(=O)c1cccs1.
What is the InChIKey of aminomethyl thiophene-2-carboxylate?
The InChIKey is WNJUIWMPQUHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c7-4-9-6(8)5-2-1-3-10-5/h1-3H,4,7H2.
What are the key properties of aminomethyl thiophene-2-carboxylate?
aminomethyl thiophene-2-carboxylate has a molecular weight of 157.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl thiophene-2-carboxylate is sourced from PubChem (CID 142796710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).