(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol

C24H25NO3S — CID 135744992

IUPAC(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1cccs1
InChIInChI=1S/C24H25NO3S/c1-2-20(24(28)23-7-5-15-29-23)22(27)13-10-18(21-6-3-4-14-25-21)16-17-8-11-19(26)12-9-17/h2-9,11-12,14-16,20,22,24,26-28H,1,10,13H2/b18-16-/t20-,22-,24+/m1/s1
InChIKeyAOASHINIQRIUTG-WTXIGHJMSA-N
MW407.54 g/mol
LogP5.07
Rot. Bonds9

About (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol

(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol (PubChem CID 135744992) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
PubChem CID135744992
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1cccs1
InChIInChI=1S/C24H25NO3S/c1-2-20(24(28)23-7-5-15-29-23)22(27)13-10-18(21-6-3-4-14-25-21)16-17-8-11-19(26)12-9-17/h2-9,11-12,14-16,20,22,24,26-28H,1,10,13H2/b18-16-/t20-,22-,24+/m1/s1
InChIKeyAOASHINIQRIUTG-WTXIGHJMSA-N
XLogP5.07
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The IUPAC name of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol (CID 135744992) is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol.
What is the SMILES notation for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The canonical SMILES for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1)c1ccccn1)[C@H](O)c1cccs1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The InChIKey is AOASHINIQRIUTG-WTXIGHJMSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-2-20(24(28)23-7-5-15-29-23)22(27)13-10-18(21-6-3-4-14-25-21)16-17-8-11-19(26)12-9-17/h2-9,11-12,14-16,20,22,24,26-28H,1,10,13H2/b18-16-/t20-,22-,24+/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol has a molecular weight of 407.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol is sourced from PubChem (CID 135744992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).