N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C20H26N4O4S2 — CID 2051006

IUPACN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)C2
InChIInChI=1S/C20H26N4O4S2/c1-20(2,3)24-18(16-12-29(26)13-17(16)22-24)21-19(25)14-6-8-15(9-7-14)30(27,28)23-10-4-5-11-23/h6-9H,4-5,10-13H2,1-3H3,(H,21,25)
InChIKeyPNQKENDTPBNCAU-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.44
Rot. Bonds4

About N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2051006) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2051006
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)C2
InChIInChI=1S/C20H26N4O4S2/c1-20(2,3)24-18(16-12-29(26)13-17(16)22-24)21-19(25)14-6-8-15(9-7-14)30(27,28)23-10-4-5-11-23/h6-9H,4-5,10-13H2,1-3H3,(H,21,25)
InChIKeyPNQKENDTPBNCAU-UHFFFAOYSA-N
XLogP2.44
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.44
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-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2051006) is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PNQKENDTPBNCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-20(2,3)24-18(16-12-29(26)13-17(16)22-24)21-19(25)14-6-8-15(9-7-14)30(27,28)23-10-4-5-11-23/h6-9H,4-5,10-13H2,1-3H3,(H,21,25).
What are the key properties of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 450.59 g/mol, XLogP of 2.44, 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-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2051006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).