tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate

C20H29BrN2O4S2 — CID 159564080

IUPACtert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate
SMILESCc1cc(Br)c(NC(=O)OC(C)(C)C)s1.Cc1ccc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C10H14BrNO2S.C10H15NO2S/c1-6-5-7(11)8(15-6)12-9(13)14-10(2,3)4;1-7-5-6-8(14-7)11-9(12)13-10(2,3)4/h5H,1-4H3,(H,12,13);5-6H,1-4H3,(H,11,12)
InChIKeyMGZFZSKCMKORPF-UHFFFAOYSA-N
MW505.50 g/mol
LogP7.57
Rot. Bonds2

About tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate

tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate (PubChem CID 159564080) has the molecular formula C20H29BrN2O4S2 and a molecular weight of 505.50 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate
PubChem CID159564080
Molecular FormulaC20H29BrN2O4S2
Molecular Weight505.50 g/mol
Exact Mass504.08
IUPAC Nametert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate
SMILESCc1cc(Br)c(NC(=O)OC(C)(C)C)s1.Cc1ccc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C10H14BrNO2S.C10H15NO2S/c1-6-5-7(11)8(15-6)12-9(13)14-10(2,3)4;1-7-5-6-8(14-7)11-9(12)13-10(2,3)4/h5H,1-4H3,(H,12,13);5-6H,1-4H3,(H,11,12)
InChIKeyMGZFZSKCMKORPF-UHFFFAOYSA-N
XLogP7.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
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CID 59015272
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2-bromo-5-chlorothiophen-3-yl)carbamate
CID 155388751
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[5-(1-methylimidazol-2-yl)thiophen-2-yl]carbamate
CID 131057383
prop-2-enyl N-(5-methylthiophen-2-yl)carbamate
CID 21064928
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-(2-bromo-5-ethenylthiophen-3-yl)carbamate
CID 155389174

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate (CID 159564080) is tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate is Cc1cc(Br)c(NC(=O)OC(C)(C)C)s1.Cc1ccc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate?
The InChIKey is MGZFZSKCMKORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S.C10H15NO2S/c1-6-5-7(11)8(15-6)12-9(13)14-10(2,3)4;1-7-5-6-8(14-7)11-9(12)13-10(2,3)4/h5H,1-4H3,(H,12,13);5-6H,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate?
tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate has a molecular weight of 505.50 g/mol, XLogP of 7.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate is sourced from PubChem (CID 159564080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).