5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide

C26H20N4O4S2 — CID 22978197

IUPAC5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1
InChIInChI=1S/C26H20N4O4S2/c1-36(32,33)25-13-12-24(35-25)26(31)28-18-6-4-7-19(15-18)34-20-9-10-21-22(29-30-23(21)16-20)11-8-17-5-2-3-14-27-17/h2-16H,1H3,(H,28,31)(H,29,30)/b11-8+
InChIKeyHZBBLLRGNPSPAB-DHZHZOJOSA-N
MW516.60 g/mol
LogP5.64
Rot. Bonds7

About 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide

5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide (PubChem CID 22978197) has the molecular formula C26H20N4O4S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide
PubChem CID22978197
Molecular FormulaC26H20N4O4S2
Molecular Weight516.60 g/mol
Exact Mass516.09
IUPAC Name5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1
InChIInChI=1S/C26H20N4O4S2/c1-36(32,33)25-13-12-24(35-25)26(31)28-18-6-4-7-19(15-18)34-20-9-10-21-22(29-30-23(21)16-20)11-8-17-5-2-3-14-27-17/h2-16H,1H3,(H,28,31)(H,29,30)/b11-8+
InChIKeyHZBBLLRGNPSPAB-DHZHZOJOSA-N
XLogP5.64
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide (CID 22978197) is 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1.
What is the InChIKey of 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide?
The InChIKey is HZBBLLRGNPSPAB-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c1-36(32,33)25-13-12-24(35-25)26(31)28-18-6-4-7-19(15-18)34-20-9-10-21-22(29-30-23(21)16-20)11-8-17-5-2-3-14-27-17/h2-16H,1H3,(H,28,31)(H,29,30)/b11-8+.
What are the key properties of 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide?
5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22978197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).