[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium

C8H10NO2S+ — CID 140689521

IUPAC[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium
SMILES[NH3+]C/C(=C\c1ccsc1)C(=O)O
InChIInChI=1S/C8H9NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,4,9H2,(H,10,11)/p+1/b7-3+
InChIKeyOCOFRIMLTGDJLL-XVNBXDOJSA-O
MW184.24 g/mol
LogP0.46
Rot. Bonds3

About [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium

[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium (PubChem CID 140689521) has the molecular formula C8H10NO2S+ and a molecular weight of 184.24 g/mol. Its IUPAC name is [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium.

Molecular Properties

Compound Name[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium
PubChem CID140689521
Molecular FormulaC8H10NO2S+
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium
SMILES[NH3+]C/C(=C\c1ccsc1)C(=O)O
InChIInChI=1S/C8H9NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,4,9H2,(H,10,11)/p+1/b7-3+
InChIKeyOCOFRIMLTGDJLL-XVNBXDOJSA-O
XLogP0.46
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid
CID 102508859
(E)-4-thiophen-3-ylbut-3-enoic acid
CID 23369401
(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606579
(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
sodium (E)-2-methyl-3-thiophen-3-ylprop-2-enoate
CID 134871015
(E)-2,3-di(thiophen-3-yl)prop-2-enal
CID 134947754
(E)-5-nitro-6-thiophen-3-ylhex-5-en-2-one
CID 11550354
3-[2-(bromomethyl)but-1-enyl]thiophene
CID 79324461
2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
CID 4556273
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846

Frequently Asked Questions

What is the IUPAC name of [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium?
The IUPAC name of [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium (CID 140689521) is [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium.
What is the SMILES notation for [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium?
The canonical SMILES for [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium is [NH3+]C/C(=C\c1ccsc1)C(=O)O.
What is the InChIKey of [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium?
The InChIKey is OCOFRIMLTGDJLL-XVNBXDOJSA-O. The full InChI is InChI=1S/C8H9NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,4,9H2,(H,10,11)/p+1/b7-3+.
What are the key properties of [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium?
[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium has a molecular weight of 184.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium is sourced from PubChem (CID 140689521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).