N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide

C28H23N5OS — CID 10028021

IUPACN-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1cc(-c2cnc3c(-c4ccccc4)cnn3c2)cs1
InChIInChI=1S/C28H23N5OS/c34-28(29-12-6-13-32-14-11-21-9-4-5-10-25(21)32)26-15-22(19-35-26)23-16-30-27-24(17-31-33(27)18-23)20-7-2-1-3-8-20/h1-5,7-11,14-19H,6,12-13H2,(H,29,34)
InChIKeyOWZUOMDQRBZVDE-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.90
Rot. Bonds7

About N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide

N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide (PubChem CID 10028021) has the molecular formula C28H23N5OS and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide
PubChem CID10028021
Molecular FormulaC28H23N5OS
Molecular Weight477.59 g/mol
Exact Mass477.16
IUPAC NameN-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1cc(-c2cnc3c(-c4ccccc4)cnn3c2)cs1
InChIInChI=1S/C28H23N5OS/c34-28(29-12-6-13-32-14-11-21-9-4-5-10-25(21)32)26-15-22(19-35-26)23-16-30-27-24(17-31-33(27)18-23)20-7-2-1-3-8-20/h1-5,7-11,14-19H,6,12-13H2,(H,29,34)
InChIKeyOWZUOMDQRBZVDE-UHFFFAOYSA-N
XLogP5.90
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide (CID 10028021) is N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide is O=C(NCCCn1ccc2ccccc21)c1cc(-c2cnc3c(-c4ccccc4)cnn3c2)cs1.
What is the InChIKey of N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide?
The InChIKey is OWZUOMDQRBZVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5OS/c34-28(29-12-6-13-32-14-11-21-9-4-5-10-25(21)32)26-15-22(19-35-26)23-16-30-27-24(17-31-33(27)18-23)20-7-2-1-3-8-20/h1-5,7-11,14-19H,6,12-13H2,(H,29,34).
What are the key properties of N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide?
N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indol-1-ylpropyl)-4-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 10028021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).