tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate

C20H22N4O2S — CID 71906621

IUPACtert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN1c1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-12-7-11-23(24)18-14-8-4-5-9-15(14)21-17(22-18)16-10-6-13-27-16/h4-6,8-10,13H,7,11-12H2,1-3H3
InChIKeyTULDTYIVBAKTDQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate

tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate (PubChem CID 71906621) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate
PubChem CID71906621
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Nametert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN1c1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-12-7-11-23(24)18-14-8-4-5-9-15(14)21-17(22-18)16-10-6-13-27-16/h4-6,8-10,13H,7,11-12H2,1-3H3
InChIKeyTULDTYIVBAKTDQ-UHFFFAOYSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate (CID 71906621) is tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCN1c1nc(-c2cccs2)nc2ccccc12.
What is the InChIKey of tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate?
The InChIKey is TULDTYIVBAKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-12-7-11-23(24)18-14-8-4-5-9-15(14)21-17(22-18)16-10-6-13-27-16/h4-6,8-10,13H,7,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate?
tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-thiophen-2-ylquinazolin-4-yl)pyrazolidine-1-carboxylate is sourced from PubChem (CID 71906621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).