2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane

C12H17NO2S — CID 145486900

IUPAC2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane
SMILESC=Cc1sc(N)c(C(=O)O)c1/C=C\C.CC
InChIInChI=1S/C10H11NO2S.C2H6/c1-3-5-6-7(4-2)14-9(11)8(6)10(12)13;1-2/h3-5H,2,11H2,1H3,(H,12,13);1-2H3/b5-3-;
InChIKeyNMNRCFWKCYOBAH-FBZPGIPVSA-N
MW239.34 g/mol
LogP3.73
Rot. Bonds3

About 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane

2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane (PubChem CID 145486900) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane
PubChem CID145486900
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane
SMILESC=Cc1sc(N)c(C(=O)O)c1/C=C\C.CC
InChIInChI=1S/C10H11NO2S.C2H6/c1-3-5-6-7(4-2)14-9(11)8(6)10(12)13;1-2/h3-5H,2,11H2,1H3,(H,12,13);1-2H3/b5-3-;
InChIKeyNMNRCFWKCYOBAH-FBZPGIPVSA-N
XLogP3.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane?
The IUPAC name of 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane (CID 145486900) is 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane.
What is the SMILES notation for 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane?
The canonical SMILES for 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane is C=Cc1sc(N)c(C(=O)O)c1/C=C\C.CC.
What is the InChIKey of 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane?
The InChIKey is NMNRCFWKCYOBAH-FBZPGIPVSA-N. The full InChI is InChI=1S/C10H11NO2S.C2H6/c1-3-5-6-7(4-2)14-9(11)8(6)10(12)13;1-2/h3-5H,2,11H2,1H3,(H,12,13);1-2H3/b5-3-;.
What are the key properties of 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane?
2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane has a molecular weight of 239.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethenyl-4-[(Z)-prop-1-enyl]thiophene-3-carboxylic acid;ethane is sourced from PubChem (CID 145486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).