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

C28H27NO3S — CID 135707658

IUPAC(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-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)c2ccccc12)c1ccccn1)[C@H](O)c1cccs1
InChIInChI=1S/C28H27NO3S/c1-2-21(28(32)27-11-7-17-33-27)25(30)15-13-20(24-10-5-6-16-29-24)18-19-12-14-26(31)23-9-4-3-8-22(19)23/h2-12,14,16-18,21,25,28,30-32H,1,13,15H2/b20-18-/t21-,25-,28+/m1/s1
InChIKeyJIVWJXQBLWRSGB-DFHDDLNOSA-N
MW457.60 g/mol
LogP6.22
Rot. Bonds9

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

(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol (PubChem CID 135707658) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
PubChem CID135707658
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-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)c2ccccc12)c1ccccn1)[C@H](O)c1cccs1
InChIInChI=1S/C28H27NO3S/c1-2-21(28(32)27-11-7-17-33-27)25(30)15-13-20(24-10-5-6-16-29-24)18-19-12-14-26(31)23-9-4-3-8-22(19)23/h2-12,14,16-18,21,25,28,30-32H,1,13,15H2/b20-18-/t21-,25-,28+/m1/s1
InChIKeyJIVWJXQBLWRSGB-DFHDDLNOSA-N
XLogP6.22
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.22
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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol (CID 135707658) is (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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)c2ccccc12)c1ccccn1)[C@H](O)c1cccs1.
What is the InChIKey of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
The InChIKey is JIVWJXQBLWRSGB-DFHDDLNOSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-2-21(28(32)27-11-7-17-33-27)25(30)15-13-20(24-10-5-6-16-29-24)18-19-12-14-26(31)23-9-4-3-8-22(19)23/h2-12,14,16-18,21,25,28,30-32H,1,13,15H2/b20-18-/t21-,25-,28+/m1/s1.
What are the key properties of (Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol?
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol has a molecular weight of 457.60 g/mol, XLogP of 6.22, 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-hydroxynaphthalen-1-yl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol is sourced from PubChem (CID 135707658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).