N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C24H26N4O3S — CID 644441

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12
InChIInChI=1S/C24H26N4O3S/c1-16-19-13-20(32-23(19)28(26-16)17-9-6-5-7-10-17)22(30)27(14-18-11-8-12-31-18)15-21(29)25-24(2,3)4/h5-13H,14-15H2,1-4H3,(H,25,29)
InChIKeyXDIYFNVKFHSGPL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.55
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 644441) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID644441
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12
InChIInChI=1S/C24H26N4O3S/c1-16-19-13-20(32-23(19)28(26-16)17-9-6-5-7-10-17)22(30)27(14-18-11-8-12-31-18)15-21(29)25-24(2,3)4/h5-13H,14-15H2,1-4H3,(H,25,29)
InChIKeyXDIYFNVKFHSGPL-UHFFFAOYSA-N
XLogP4.55
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 644441) is N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XDIYFNVKFHSGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-19-13-20(32-23(19)28(26-16)17-9-6-5-7-10-17)22(30)27(14-18-11-8-12-31-18)15-21(29)25-24(2,3)4/h5-13H,14-15H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 644441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).