N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C24H18N4OS — CID 22978330

IUPACN-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESC#CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C24H18N4OS/c1-2-14-26-24(29)20-8-3-4-9-23(20)30-18-11-12-19-21(27-28-22(19)16-18)13-10-17-7-5-6-15-25-17/h1,3-13,15-16H,14H2,(H,26,29)(H,27,28)/b13-10+
InChIKeyPPEXYQWNOLAWNK-JLHYYAGUSA-N
MW410.50 g/mol
LogP4.64
Rot. Bonds6

About N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978330) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978330
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC NameN-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESC#CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C24H18N4OS/c1-2-14-26-24(29)20-8-3-4-9-23(20)30-18-11-12-19-21(27-28-22(19)16-18)13-10-17-7-5-6-15-25-17/h1,3-13,15-16H,14H2,(H,26,29)(H,27,28)/b13-10+
InChIKeyPPEXYQWNOLAWNK-JLHYYAGUSA-N
XLogP4.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978330) is N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is C#CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is PPEXYQWNOLAWNK-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H18N4OS/c1-2-14-26-24(29)20-8-3-4-9-23(20)30-18-11-12-19-21(27-28-22(19)16-18)13-10-17-7-5-6-15-25-17/h1,3-13,15-16H,14H2,(H,26,29)(H,27,28)/b13-10+.
What are the key properties of N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 410.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).