N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide

C18H23N3O4S — CID 7484591

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C18H23N3O4S/c1-12-5-7-13(8-6-12)25-9-16(22)19-17-14-10-26(23,24)11-15(14)20-21(17)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,22)
InChIKeyLZLFBTXPLPFXEM-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.39
Rot. Bonds4

About N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 7484591) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide
PubChem CID7484591
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C18H23N3O4S/c1-12-5-7-13(8-6-12)25-9-16(22)19-17-14-10-26(23,24)11-15(14)20-21(17)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,22)
InChIKeyLZLFBTXPLPFXEM-UHFFFAOYSA-N
XLogP2.39
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide (CID 7484591) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is LZLFBTXPLPFXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-5-7-13(8-6-12)25-9-16(22)19-17-14-10-26(23,24)11-15(14)20-21(17)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,19,22).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 377.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 7484591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).