[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite

C28H28ClIN2O3S2 — CID 137465568

IUPAC[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite
SMILESCCOC1=C2CN(SI)[C@H](c3ccccc3)C[C@@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28ClIN2O3S2/c1-2-35-28-18-26(21-11-7-4-8-12-21)32(37(33,34)23-15-13-22(29)14-16-23)27-17-25(20-9-5-3-6-10-20)31(36-30)19-24(27)28/h3-16,25-27H,2,17-19H2,1H3/t25-,26-,27-/m0/s1
InChIKeyYONIAJLFEWUTOI-QKDODKLFSA-N
MW667.03 g/mol
LogP7.58
Rot. Bonds7

About [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite

[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite (PubChem CID 137465568) has the molecular formula C28H28ClIN2O3S2 and a molecular weight of 667.03 g/mol. Its IUPAC name is [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite.

Molecular Properties

Compound Name[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite
PubChem CID137465568
Molecular FormulaC28H28ClIN2O3S2
Molecular Weight667.03 g/mol
Exact Mass666.03
IUPAC Name[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite
SMILESCCOC1=C2CN(SI)[C@H](c3ccccc3)C[C@@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28ClIN2O3S2/c1-2-35-28-18-26(21-11-7-4-8-12-21)32(37(33,34)23-15-13-22(29)14-16-23)27-17-25(20-9-5-3-6-10-20)31(36-30)19-24(27)28/h3-16,25-27H,2,17-19H2,1H3/t25-,26-,27-/m0/s1
InChIKeyYONIAJLFEWUTOI-QKDODKLFSA-N
XLogP7.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.03
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite?
The IUPAC name of [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite (CID 137465568) is [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite.
What is the SMILES notation for [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite?
The canonical SMILES for [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite is CCOC1=C2CN(SI)[C@H](c3ccccc3)C[C@@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite?
The InChIKey is YONIAJLFEWUTOI-QKDODKLFSA-N. The full InChI is InChI=1S/C28H28ClIN2O3S2/c1-2-35-28-18-26(21-11-7-4-8-12-21)32(37(33,34)23-15-13-22(29)14-16-23)27-17-25(20-9-5-3-6-10-20)31(36-30)19-24(27)28/h3-16,25-27H,2,17-19H2,1H3/t25-,26-,27-/m0/s1.
What are the key properties of [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite?
[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite has a molecular weight of 667.03 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite is sourced from PubChem (CID 137465568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).