3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

C23H34N4O3S2 — CID 19837393

IUPAC3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
SMILESCCCCCCCCC/C=C/C=C/C(SCCC(=O)O)C(O)c1ccc(-c2nn[nH]n2)s1
InChIInChI=1S/C23H34N4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(31-17-16-21(28)29)22(30)19-14-15-20(32-19)23-24-26-27-25-23/h10-15,18,22,30H,2-9,16-17H2,1H3,(H,28,29)(H,24,25,26,27)/b11-10+,13-12+
InChIKeyIGAQBWAKFMVWNP-AQASXUMVSA-N
MW478.68 g/mol
LogP5.79
Rot. Bonds17

About 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (PubChem CID 19837393) has the molecular formula C23H34N4O3S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
PubChem CID19837393
Molecular FormulaC23H34N4O3S2
Molecular Weight478.68 g/mol
Exact Mass478.21
IUPAC Name3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
SMILESCCCCCCCCC/C=C/C=C/C(SCCC(=O)O)C(O)c1ccc(-c2nn[nH]n2)s1
InChIInChI=1S/C23H34N4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(31-17-16-21(28)29)22(30)19-14-15-20(32-19)23-24-26-27-25-23/h10-15,18,22,30H,2-9,16-17H2,1H3,(H,28,29)(H,24,25,26,27)/b11-10+,13-12+
InChIKeyIGAQBWAKFMVWNP-AQASXUMVSA-N
XLogP5.79
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (CID 19837393) is 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is CCCCCCCCC/C=C/C=C/C(SCCC(=O)O)C(O)c1ccc(-c2nn[nH]n2)s1.
What is the InChIKey of 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The InChIKey is IGAQBWAKFMVWNP-AQASXUMVSA-N. The full InChI is InChI=1S/C23H34N4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(31-17-16-21(28)29)22(30)19-14-15-20(32-19)23-24-26-27-25-23/h10-15,18,22,30H,2-9,16-17H2,1H3,(H,28,29)(H,24,25,26,27)/b11-10+,13-12+.
What are the key properties of 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid has a molecular weight of 478.68 g/mol, XLogP of 5.79, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 19837393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).