acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid

C23H24O6S4 — CID 174633207

IUPACacetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid
SMILESCCC(=O)OC(C)=O.O=C(O)c1cccs1.O=Cc1cccs1.c1ccsc1.c1ccsc1
InChIInChI=1S/C5H8O3.C5H4O2S.C5H4OS.2C4H4S/c1-3-5(7)8-4(2)6;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5;2*1-2-4-5-3-1/h3H2,1-2H3;1-3H,(H,6,7);1-4H;2*1-4H
InChIKeyAALIRWUGOPBBJD-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.99
Rot. Bonds3

About acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid

acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid (PubChem CID 174633207) has the molecular formula C23H24O6S4 and a molecular weight of 524.71 g/mol. Its IUPAC name is acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid.

Molecular Properties

Compound Nameacetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid
PubChem CID174633207
Molecular FormulaC23H24O6S4
Molecular Weight524.71 g/mol
Exact Mass524.05
IUPAC Nameacetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid
SMILESCCC(=O)OC(C)=O.O=C(O)c1cccs1.O=Cc1cccs1.c1ccsc1.c1ccsc1
InChIInChI=1S/C5H8O3.C5H4O2S.C5H4OS.2C4H4S/c1-3-5(7)8-4(2)6;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5;2*1-2-4-5-3-1/h3H2,1-2H3;1-3H,(H,6,7);1-4H;2*1-4H
InChIKeyAALIRWUGOPBBJD-UHFFFAOYSA-N
XLogP6.99
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid?
The IUPAC name of acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid (CID 174633207) is acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid.
What is the SMILES notation for acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid?
The canonical SMILES for acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid is CCC(=O)OC(C)=O.O=C(O)c1cccs1.O=Cc1cccs1.c1ccsc1.c1ccsc1.
What is the InChIKey of acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid?
The InChIKey is AALIRWUGOPBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C5H4O2S.C5H4OS.2C4H4S/c1-3-5(7)8-4(2)6;6-5(7)4-2-1-3-8-4;6-4-5-2-1-3-7-5;2*1-2-4-5-3-1/h3H2,1-2H3;1-3H,(H,6,7);1-4H;2*1-4H.
What are the key properties of acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid?
acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid has a molecular weight of 524.71 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl propanoate;thiophene;thiophene-2-carbaldehyde;thiophene-2-carboxylic acid is sourced from PubChem (CID 174633207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).