3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid

C25H20N4O4S — CID 58097246

IUPAC3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILES[C-]#[N+]c1c(N(C)CC(=O)OC)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C25H20N4O4S/c1-27-22-21(17-9-5-4-6-10-17)19(13-26)24(28-23(22)29(2)14-20(30)33-3)34-15-16-8-7-11-18(12-16)25(31)32/h4-12H,14-15H2,2-3H3,(H,31,32)
InChIKeyYMMMBLFPYXYHRD-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.77
Rot. Bonds8

About 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid

3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 58097246) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID58097246
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILES[C-]#[N+]c1c(N(C)CC(=O)OC)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C25H20N4O4S/c1-27-22-21(17-9-5-4-6-10-17)19(13-26)24(28-23(22)29(2)14-20(30)33-3)34-15-16-8-7-11-18(12-16)25(31)32/h4-12H,14-15H2,2-3H3,(H,31,32)
InChIKeyYMMMBLFPYXYHRD-UHFFFAOYSA-N
XLogP4.77
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 58097246) is 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid is [C-]#[N+]c1c(N(C)CC(=O)OC)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is YMMMBLFPYXYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-27-22-21(17-9-5-4-6-10-17)19(13-26)24(28-23(22)29(2)14-20(30)33-3)34-15-16-8-7-11-18(12-16)25(31)32/h4-12H,14-15H2,2-3H3,(H,31,32).
What are the key properties of 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 472.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-5-isocyano-6-[(2-methoxy-2-oxoethyl)-methylamino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 58097246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).