2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

C28H21N3O6S — CID 23102217

IUPAC2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C28H21N3O6S/c1-35-24-12-18(13-25(36-2)27(24)37-3)21-14-23(17-7-5-4-6-8-17)30-28(22(21)15-29)38-26-10-9-20(31(33)34)11-19(26)16-32/h4-14,16H,1-3H3
InChIKeyCTNLGOXZJPLJPN-UHFFFAOYSA-N
MW527.56 g/mol
LogP6.18
Rot. Bonds9

About 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 23102217) has the molecular formula C28H21N3O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID23102217
Molecular FormulaC28H21N3O6S
Molecular Weight527.56 g/mol
Exact Mass527.12
IUPAC Name2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C28H21N3O6S/c1-35-24-12-18(13-25(36-2)27(24)37-3)21-14-23(17-7-5-4-6-8-17)30-28(22(21)15-29)38-26-10-9-20(31(33)34)11-19(26)16-32/h4-14,16H,1-3H3
InChIKeyCTNLGOXZJPLJPN-UHFFFAOYSA-N
XLogP6.18
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile (CID 23102217) is 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile is COc1cc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is CTNLGOXZJPLJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6S/c1-35-24-12-18(13-25(36-2)27(24)37-3)21-14-23(17-7-5-4-6-8-17)30-28(22(21)15-29)38-26-10-9-20(31(33)34)11-19(26)16-32/h4-14,16H,1-3H3.
What are the key properties of 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile?
2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 527.56 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 23102217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).