5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide

C28H20N4O3S — CID 22978186

IUPAC5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1
InChIInChI=1S/C28H20N4O3S/c1-17(33)25-12-13-26(36-25)28(35)30-21-7-4-5-18(15-21)27(34)19-8-10-22-23(31-32-24(22)16-19)11-9-20-6-2-3-14-29-20/h2-16H,1H3,(H,30,35)(H,31,32)/b11-9+
InChIKeyLHDUPLKBGYQOPP-PKNBQFBNSA-N
MW492.56 g/mol
LogP5.88
Rot. Bonds7

About 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide

5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 22978186) has the molecular formula C28H20N4O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID22978186
Molecular FormulaC28H20N4O3S
Molecular Weight492.56 g/mol
Exact Mass492.13
IUPAC Name5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1
InChIInChI=1S/C28H20N4O3S/c1-17(33)25-12-13-26(36-25)28(35)30-21-7-4-5-18(15-21)27(34)19-8-10-22-23(31-32-24(22)16-19)11-9-20-6-2-3-14-29-20/h2-16H,1H3,(H,30,35)(H,31,32)/b11-9+
InChIKeyLHDUPLKBGYQOPP-PKNBQFBNSA-N
XLogP5.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide (CID 22978186) is 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)s1.
What is the InChIKey of 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is LHDUPLKBGYQOPP-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H20N4O3S/c1-17(33)25-12-13-26(36-25)28(35)30-21-7-4-5-18(15-21)27(34)19-8-10-22-23(31-32-24(22)16-19)11-9-20-6-2-3-14-29-20/h2-16H,1H3,(H,30,35)(H,31,32)/b11-9+.
What are the key properties of 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide?
5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22978186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).