5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide

C21H19N5O2S — CID 59341356

IUPAC5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)Nc3ccccc3N)s2)c1
InChIInChI=1S/C21H19N5O2S/c1-13(27)24-15-6-8-19-14(10-15)11-23-26(19)12-16-7-9-20(29-16)21(28)25-18-5-3-2-4-17(18)22/h2-11H,12,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyXTCKPTRFMZWJHZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.94
Rot. Bonds5

About 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide

5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide (PubChem CID 59341356) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide
PubChem CID59341356
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)Nc3ccccc3N)s2)c1
InChIInChI=1S/C21H19N5O2S/c1-13(27)24-15-6-8-19-14(10-15)11-23-26(19)12-16-7-9-20(29-16)21(28)25-18-5-3-2-4-17(18)22/h2-11H,12,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyXTCKPTRFMZWJHZ-UHFFFAOYSA-N
XLogP3.94
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide (CID 59341356) is 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide is CC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)Nc3ccccc3N)s2)c1.
What is the InChIKey of 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide?
The InChIKey is XTCKPTRFMZWJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13(27)24-15-6-8-19-14(10-15)11-23-26(19)12-16-7-9-20(29-16)21(28)25-18-5-3-2-4-17(18)22/h2-11H,12,22H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide?
5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetamidoindazol-1-yl)methyl]-N-(2-aminophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 59341356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).