2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H24N6O2S — CID 46193127

IUPAC2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2n1
InChIInChI=1S/C24H24N6O2S/c1-13-12-14(2)30-22(26-13)19(21(29-30)27-15-8-4-3-5-9-15)23(32)28-24-18(20(25)31)16-10-6-7-11-17(16)33-24/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,25,31)(H,27,29)(H,28,32)
InChIKeyTZIGQMJHOWUBHN-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.38
Rot. Bonds5

About 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 46193127) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID46193127
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2n1
InChIInChI=1S/C24H24N6O2S/c1-13-12-14(2)30-22(26-13)19(21(29-30)27-15-8-4-3-5-9-15)23(32)28-24-18(20(25)31)16-10-6-7-11-17(16)33-24/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,25,31)(H,27,29)(H,28,32)
InChIKeyTZIGQMJHOWUBHN-UHFFFAOYSA-N
XLogP4.38
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 46193127) is 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2n1.
What is the InChIKey of 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TZIGQMJHOWUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-13-12-14(2)30-22(26-13)19(21(29-30)27-15-8-4-3-5-9-15)23(32)28-24-18(20(25)31)16-10-6-7-11-17(16)33-24/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,25,31)(H,27,29)(H,28,32).
What are the key properties of 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46193127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).