tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate

C14H19BrN2O3S — CID 141389290

IUPACtert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2csc(Br)c2)C1=O
InChIInChI=1S/C14H19BrN2O3S/c1-14(2,3)20-13(19)17-6-4-5-16(12(17)18)8-10-7-11(15)21-9-10/h7,9H,4-6,8H2,1-3H3
InChIKeyWFZQPQIYSGDNKK-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate

tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate (PubChem CID 141389290) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate
PubChem CID141389290
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Nametert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2csc(Br)c2)C1=O
InChIInChI=1S/C14H19BrN2O3S/c1-14(2,3)20-13(19)17-6-4-5-16(12(17)18)8-10-7-11(15)21-9-10/h7,9H,4-6,8H2,1-3H3
InChIKeyWFZQPQIYSGDNKK-UHFFFAOYSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate (CID 141389290) is tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2csc(Br)c2)C1=O.
What is the InChIKey of tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate?
The InChIKey is WFZQPQIYSGDNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-14(2,3)20-13(19)17-6-4-5-16(12(17)18)8-10-7-11(15)21-9-10/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate?
tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate has a molecular weight of 375.29 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromothiophen-3-yl)methyl]-2-oxo-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 141389290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).