3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide

C25H21N3O3S — CID 23589754

IUPAC3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2OC)c1
InChIInChI=1S/C25H21N3O3S/c1-30-17-8-5-6-15(12-17)14-26-25(29)18-10-11-19-22(24(18)31-2)23(28-27-19)21-13-16-7-3-4-9-20(16)32-21/h3-13H,14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyHTSCJGCXULVGGE-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.39
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide

3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide (PubChem CID 23589754) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide
PubChem CID23589754
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2OC)c1
InChIInChI=1S/C25H21N3O3S/c1-30-17-8-5-6-15(12-17)14-26-25(29)18-10-11-19-22(24(18)31-2)23(28-27-19)21-13-16-7-3-4-9-20(16)32-21/h3-13H,14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyHTSCJGCXULVGGE-UHFFFAOYSA-N
XLogP5.39
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide (CID 23589754) is 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide is COc1cccc(CNC(=O)c2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2OC)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide?
The InChIKey is HTSCJGCXULVGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-30-17-8-5-6-15(12-17)14-26-25(29)18-10-11-19-22(24(18)31-2)23(28-27-19)21-13-16-7-3-4-9-20(16)32-21/h3-13H,14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide?
3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-methoxy-N-[(3-methoxyphenyl)methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 23589754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).