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

C28H33N5OS — CID 69000825

IUPACN-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCCN(CC)CCNCc1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1
InChIInChI=1S/C28H33N5OS/c1-4-33(5-2)16-15-29-19-21-10-11-22(12-13-25-23-8-6-7-9-24(23)31-32-25)26(18-21)30-28(34)27-20(3)14-17-35-27/h6-14,17-18,29H,4-5,15-16,19H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyPLOWBEYWCIMCAX-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.79
Rot. Bonds11

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

N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69000825) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID69000825
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCCN(CC)CCNCc1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1
InChIInChI=1S/C28H33N5OS/c1-4-33(5-2)16-15-29-19-21-10-11-22(12-13-25-23-8-6-7-9-24(23)31-32-25)26(18-21)30-28(34)27-20(3)14-17-35-27/h6-14,17-18,29H,4-5,15-16,19H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyPLOWBEYWCIMCAX-UHFFFAOYSA-N
XLogP5.79
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.79
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-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 69000825) is N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is CCN(CC)CCNCc1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1.
What is the InChIKey of N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is PLOWBEYWCIMCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-4-33(5-2)16-15-29-19-21-10-11-22(12-13-25-23-8-6-7-9-24(23)31-32-25)26(18-21)30-28(34)27-20(3)14-17-35-27/h6-14,17-18,29H,4-5,15-16,19H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).