2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

C23H18N4O2S — CID 169440748

IUPAC2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C=O)c2c1
InChIInChI=1S/C23H18N4O2S/c1-24-23(29)19-7-2-3-8-22(19)30-17-10-11-18-20(26-27(15-28)21(18)14-17)12-9-16-6-4-5-13-25-16/h2-15H,1H3,(H,24,29)/b12-9+
InChIKeyAFTUUUKLTONVJO-FMIVXFBMSA-N
MW414.49 g/mol
LogP4.15
Rot. Bonds6

About 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (PubChem CID 169440748) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
PubChem CID169440748
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C=O)c2c1
InChIInChI=1S/C23H18N4O2S/c1-24-23(29)19-7-2-3-8-22(19)30-17-10-11-18-20(26-27(15-28)21(18)14-17)12-9-16-6-4-5-13-25-16/h2-15H,1H3,(H,24,29)/b12-9+
InChIKeyAFTUUUKLTONVJO-FMIVXFBMSA-N
XLogP4.15
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (CID 169440748) is 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C=O)c2c1.
What is the InChIKey of 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The InChIKey is AFTUUUKLTONVJO-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-24-23(29)19-7-2-3-8-22(19)30-17-10-11-18-20(26-27(15-28)21(18)14-17)12-9-16-6-4-5-13-25-16/h2-15H,1H3,(H,24,29)/b12-9+.
What are the key properties of 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide has a molecular weight of 414.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 169440748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).