2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H16N6OS2 — CID 46935217

IUPAC2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)nn2c(-c3cccs3)ccnc12
InChIInChI=1S/C24H16N6OS2/c31-23(28-24-27-16-9-4-5-10-18(16)33-24)20-21(26-15-7-2-1-3-8-15)29-30-17(12-13-25-22(20)30)19-11-6-14-32-19/h1-14H,(H,26,29)(H,27,28,31)
InChIKeyQVJVADDVIWMRHW-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.06
Rot. Bonds5

About 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 46935217) has the molecular formula C24H16N6OS2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID46935217
Molecular FormulaC24H16N6OS2
Molecular Weight468.57 g/mol
Exact Mass468.08
IUPAC Name2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)nn2c(-c3cccs3)ccnc12
InChIInChI=1S/C24H16N6OS2/c31-23(28-24-27-16-9-4-5-10-18(16)33-24)20-21(26-15-7-2-1-3-8-15)29-30-17(12-13-25-22(20)30)19-11-6-14-32-19/h1-14H,(H,26,29)(H,27,28,31)
InChIKeyQVJVADDVIWMRHW-UHFFFAOYSA-N
XLogP6.06
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 46935217) is 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)nn2c(-c3cccs3)ccnc12.
What is the InChIKey of 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QVJVADDVIWMRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6OS2/c31-23(28-24-27-16-9-4-5-10-18(16)33-24)20-21(26-15-7-2-1-3-8-15)29-30-17(12-13-25-22(20)30)19-11-6-14-32-19/h1-14H,(H,26,29)(H,27,28,31).
What are the key properties of 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46935217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).