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

C31H23N5OS — CID 22978249

IUPACN-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc2cc(NC(=O)c3ccccc3Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2n1
InChIInChI=1S/C31H23N5OS/c1-20-9-10-21-18-23(12-15-27(21)33-20)34-31(37)26-7-2-3-8-30(26)38-24-13-14-25-28(35-36-29(25)19-24)16-11-22-6-4-5-17-32-22/h2-19H,1H3,(H,34,37)(H,35,36)/b16-11+
InChIKeyMQSIQRVEZZYHGE-LFIBNONCSA-N
MW513.63 g/mol
LogP7.39
Rot. Bonds6

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

N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978249) has the molecular formula C31H23N5OS and a molecular weight of 513.63 g/mol. Its IUPAC name is N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978249
Molecular FormulaC31H23N5OS
Molecular Weight513.63 g/mol
Exact Mass513.16
IUPAC NameN-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc2cc(NC(=O)c3ccccc3Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2n1
InChIInChI=1S/C31H23N5OS/c1-20-9-10-21-18-23(12-15-27(21)33-20)34-31(37)26-7-2-3-8-30(26)38-24-13-14-25-28(35-36-29(25)19-24)16-11-22-6-4-5-17-32-22/h2-19H,1H3,(H,34,37)(H,35,36)/b16-11+
InChIKeyMQSIQRVEZZYHGE-LFIBNONCSA-N
XLogP7.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978249) is N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is Cc1ccc2cc(NC(=O)c3ccccc3Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2n1.
What is the InChIKey of N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is MQSIQRVEZZYHGE-LFIBNONCSA-N. The full InChI is InChI=1S/C31H23N5OS/c1-20-9-10-21-18-23(12-15-27(21)33-20)34-31(37)26-7-2-3-8-30(26)38-24-13-14-25-28(35-36-29(25)19-24)16-11-22-6-4-5-17-32-22/h2-19H,1H3,(H,34,37)(H,35,36)/b16-11+.
What are the key properties of N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 513.63 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylquinolin-6-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).