tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane

C15H22BrN3O3S — CID 142482212

IUPACtert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)sc2c(=O)[nH]1.CCC
InChIInChI=1S/C12H14BrN3O3S.C3H8/c1-12(2,3)19-11(18)14-5-8-15-6-4-7(13)20-9(6)10(17)16-8;1-3-2/h4H,5H2,1-3H3,(H,14,18)(H,15,16,17);3H2,1-2H3
InChIKeyWUUIFLLSIDTXJP-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane

tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane (PubChem CID 142482212) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
PubChem CID142482212
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC Nametert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)sc2c(=O)[nH]1.CCC
InChIInChI=1S/C12H14BrN3O3S.C3H8/c1-12(2,3)19-11(18)14-5-8-15-6-4-7(13)20-9(6)10(17)16-8;1-3-2/h4H,5H2,1-3H3,(H,14,18)(H,15,16,17);3H2,1-2H3
InChIKeyWUUIFLLSIDTXJP-UHFFFAOYSA-N
XLogP4.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 121428089
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
CID 178029382
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
tert-butyl N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid
CID 146371586
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane?
The IUPAC name of tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane (CID 142482212) is tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane.
What is the SMILES notation for tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane?
The canonical SMILES for tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane is CC(C)(C)OC(=O)NCc1nc2cc(Br)sc2c(=O)[nH]1.CCC.
What is the InChIKey of tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane?
The InChIKey is WUUIFLLSIDTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S.C3H8/c1-12(2,3)19-11(18)14-5-8-15-6-4-7(13)20-9(6)10(17)16-8;1-3-2/h4H,5H2,1-3H3,(H,14,18)(H,15,16,17);3H2,1-2H3.
What are the key properties of tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane?
tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane has a molecular weight of 404.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane is sourced from PubChem (CID 142482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).