2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide

C30H21N5OS — CID 134155206

IUPAC2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide
SMILESO=C(Nc1ccc2ccccc2n1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C30H21N5OS/c36-30(33-29-17-12-20-7-1-3-10-25(20)32-29)24-9-2-4-11-28(24)37-22-14-15-23-26(34-35-27(23)19-22)16-13-21-8-5-6-18-31-21/h1-19H,(H,34,35)(H,32,33,36)/b16-13+
InChIKeyRVBVDQUXKPGRQZ-DTQAZKPQSA-N
MW499.60 g/mol
LogP7.08
Rot. Bonds6

About 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide

2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide (PubChem CID 134155206) has the molecular formula C30H21N5OS and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide.

Molecular Properties

Compound Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide
PubChem CID134155206
Molecular FormulaC30H21N5OS
Molecular Weight499.60 g/mol
Exact Mass499.15
IUPAC Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide
SMILESO=C(Nc1ccc2ccccc2n1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C30H21N5OS/c36-30(33-29-17-12-20-7-1-3-10-25(20)32-29)24-9-2-4-11-28(24)37-22-14-15-23-26(34-35-27(23)19-22)16-13-21-8-5-6-18-31-21/h1-19H,(H,34,35)(H,32,33,36)/b16-13+
InChIKeyRVBVDQUXKPGRQZ-DTQAZKPQSA-N
XLogP7.08
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide?
The IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide (CID 134155206) is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide.
What is the SMILES notation for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide?
The canonical SMILES for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide is O=C(Nc1ccc2ccccc2n1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide?
The InChIKey is RVBVDQUXKPGRQZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H21N5OS/c36-30(33-29-17-12-20-7-1-3-10-25(20)32-29)24-9-2-4-11-28(24)37-22-14-15-23-26(34-35-27(23)19-22)16-13-21-8-5-6-18-31-21/h1-19H,(H,34,35)(H,32,33,36)/b16-13+.
What are the key properties of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide?
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide has a molecular weight of 499.60 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-2-ylbenzamide is sourced from PubChem (CID 134155206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).