N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C27H22N4O2S — CID 22978302

IUPACN-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)o1
InChIInChI=1S/C27H22N4O2S/c1-18-9-11-20(33-18)17-29-27(32)23-7-2-3-8-26(23)34-21-12-13-22-24(30-31-25(22)16-21)14-10-19-6-4-5-15-28-19/h2-16H,17H2,1H3,(H,29,32)(H,30,31)/b14-10+
InChIKeyJBFRRLMSXLASML-GXDHUFHOSA-N
MW466.57 g/mol
LogP6.11
Rot. Bonds7

About N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978302) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978302
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)o1
InChIInChI=1S/C27H22N4O2S/c1-18-9-11-20(33-18)17-29-27(32)23-7-2-3-8-26(23)34-21-12-13-22-24(30-31-25(22)16-21)14-10-19-6-4-5-15-28-19/h2-16H,17H2,1H3,(H,29,32)(H,30,31)/b14-10+
InChIKeyJBFRRLMSXLASML-GXDHUFHOSA-N
XLogP6.11
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978302) is N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is JBFRRLMSXLASML-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-18-9-11-20(33-18)17-29-27(32)23-7-2-3-8-26(23)34-21-12-13-22-24(30-31-25(22)16-21)14-10-19-6-4-5-15-28-19/h2-16H,17H2,1H3,(H,29,32)(H,30,31)/b14-10+.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 466.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).