N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide

C25H24N4O2S — CID 69000663

IUPACN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCCCNC(=O)c1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1
InChIInChI=1S/C25H24N4O2S/c1-3-13-26-24(30)18-9-8-17(10-11-21-19-6-4-5-7-20(19)28-29-21)22(15-18)27-25(31)23-16(2)12-14-32-23/h4-12,14-15H,3,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyPLZNBRHAOQUFCO-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.50
Rot. Bonds7

About N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide

N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69000663) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID69000663
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCCCNC(=O)c1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1
InChIInChI=1S/C25H24N4O2S/c1-3-13-26-24(30)18-9-8-17(10-11-21-19-6-4-5-7-20(19)28-29-21)22(15-18)27-25(31)23-16(2)12-14-32-23/h4-12,14-15H,3,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyPLZNBRHAOQUFCO-UHFFFAOYSA-N
XLogP5.50
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide (CID 69000663) is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide is CCCNC(=O)c1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1.
What is the InChIKey of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is PLZNBRHAOQUFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-13-26-24(30)18-9-8-17(10-11-21-19-6-4-5-7-20(19)28-29-21)22(15-18)27-25(31)23-16(2)12-14-32-23/h4-12,14-15H,3,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-(propylcarbamoyl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).