N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide

C23H23N5OS — CID 89329439

IUPACN-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide
SMILESC=CN(/C=C\N)CCCNC(=O)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C23H23N5OS/c1-2-28(11-8-24)10-5-9-25-23(29)17-12-18-15-26-27-22(18)19(13-17)21-14-16-6-3-4-7-20(16)30-21/h2-4,6-8,11-15H,1,5,9-10,24H2,(H,25,29)(H,26,27)/b11-8-
InChIKeyBCDDHJKKXLTWIJ-FLIBITNWSA-N
MW417.54 g/mol
LogP4.44
Rot. Bonds8

About N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide

N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide (PubChem CID 89329439) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide
PubChem CID89329439
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide
SMILESC=CN(/C=C\N)CCCNC(=O)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C23H23N5OS/c1-2-28(11-8-24)10-5-9-25-23(29)17-12-18-15-26-27-22(18)19(13-17)21-14-16-6-3-4-7-20(16)30-21/h2-4,6-8,11-15H,1,5,9-10,24H2,(H,25,29)(H,26,27)/b11-8-
InChIKeyBCDDHJKKXLTWIJ-FLIBITNWSA-N
XLogP4.44
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide (CID 89329439) is N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide is C=CN(/C=C\N)CCCNC(=O)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1.
What is the InChIKey of N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide?
The InChIKey is BCDDHJKKXLTWIJ-FLIBITNWSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-28(11-8-24)10-5-9-25-23(29)17-12-18-15-26-27-22(18)19(13-17)21-14-16-6-3-4-7-20(16)30-21/h2-4,6-8,11-15H,1,5,9-10,24H2,(H,25,29)(H,26,27)/b11-8-.
What are the key properties of N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide?
N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-2-aminoethenyl]-ethenylamino]propyl]-7-(1-benzothiophen-2-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89329439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).