3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid

C24H25NO5S2 — CID 143424889

IUPAC3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
SMILESC=C/C(O/C(C)=C/C)=C(\C)S(=O)(=O)n1cc(CCC(=O)O)c2cc(-c3ccsc3)ccc21
InChIInChI=1S/C24H25NO5S2/c1-5-16(3)30-23(6-2)17(4)32(28,29)25-14-19(8-10-24(26)27)21-13-18(7-9-22(21)25)20-11-12-31-15-20/h5-7,9,11-15H,2,8,10H2,1,3-4H3,(H,26,27)/b16-5+,23-17-
InChIKeyDWFYTCHHYUKGDM-ADNPUGOSSA-N
MW471.60 g/mol
LogP5.92
Rot. Bonds9

About 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid

3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid (PubChem CID 143424889) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
PubChem CID143424889
Molecular FormulaC24H25NO5S2
Molecular Weight471.60 g/mol
Exact Mass471.12
IUPAC Name3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
SMILESC=C/C(O/C(C)=C/C)=C(\C)S(=O)(=O)n1cc(CCC(=O)O)c2cc(-c3ccsc3)ccc21
InChIInChI=1S/C24H25NO5S2/c1-5-16(3)30-23(6-2)17(4)32(28,29)25-14-19(8-10-24(26)27)21-13-18(7-9-22(21)25)20-11-12-31-15-20/h5-7,9,11-15H,2,8,10H2,1,3-4H3,(H,26,27)/b16-5+,23-17-
InChIKeyDWFYTCHHYUKGDM-ADNPUGOSSA-N
XLogP5.92
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid (CID 143424889) is 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid is C=C/C(O/C(C)=C/C)=C(\C)S(=O)(=O)n1cc(CCC(=O)O)c2cc(-c3ccsc3)ccc21.
What is the InChIKey of 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The InChIKey is DWFYTCHHYUKGDM-ADNPUGOSSA-N. The full InChI is InChI=1S/C24H25NO5S2/c1-5-16(3)30-23(6-2)17(4)32(28,29)25-14-19(8-10-24(26)27)21-13-18(7-9-22(21)25)20-11-12-31-15-20/h5-7,9,11-15H,2,8,10H2,1,3-4H3,(H,26,27)/b16-5+,23-17-.
What are the key properties of 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid has a molecular weight of 471.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 143424889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).