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

C19H25N3O3S — CID 3248492

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide
SMILESCCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-5-14(13-9-7-6-8-10-13)18(23)20-17-15-11-26(24,25)12-16(15)21-22(17)19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,23)
InChIKeyDOJDGCRHEKLNGZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.20
Rot. Bonds4

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

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide (PubChem CID 3248492) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide
PubChem CID3248492
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide
SMILESCCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-5-14(13-9-7-6-8-10-13)18(23)20-17-15-11-26(24,25)12-16(15)21-22(17)19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,23)
InChIKeyDOJDGCRHEKLNGZ-UHFFFAOYSA-N
XLogP3.20
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylbutanamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide (CID 3248492) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide is CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide?
The InChIKey is DOJDGCRHEKLNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-5-14(13-9-7-6-8-10-13)18(23)20-17-15-11-26(24,25)12-16(15)21-22(17)19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,23).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide has a molecular weight of 375.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylbutanamide is sourced from PubChem (CID 3248492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).