1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H28N4O2S — CID 2458708

IUPAC1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C22H28N4O2S/c1-6-25(14-19(27)23-22(3,4)5)20(28)18-12-17-15(2)24-26(21(17)29-18)13-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3,(H,23,27)
InChIKeyKBEWSIPRMKXXFB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.83
Rot. Bonds6

About 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2458708) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2458708
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C22H28N4O2S/c1-6-25(14-19(27)23-22(3,4)5)20(28)18-12-17-15(2)24-26(21(17)29-18)13-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3,(H,23,27)
InChIKeyKBEWSIPRMKXXFB-UHFFFAOYSA-N
XLogP3.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 2458708) is 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC(=O)NC(C)(C)C)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KBEWSIPRMKXXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-25(14-19(27)23-22(3,4)5)20(28)18-12-17-15(2)24-26(21(17)29-18)13-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3,(H,23,27).
What are the key properties of 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2458708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).