tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate

C13H14BrN3O4S — CID 68676144

IUPACtert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])c2scc(Br)c12
InChIInChI=1S/C13H14BrN3O4S/c1-13(2,3)21-12(18)16(4)11-9-7(14)6-22-10(9)8(5-15-11)17(19)20/h5-6H,1-4H3
InChIKeyGPBHCEJWHQSACP-UHFFFAOYSA-N
MW388.24 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate

tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate (PubChem CID 68676144) has the molecular formula C13H14BrN3O4S and a molecular weight of 388.24 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate
PubChem CID68676144
Molecular FormulaC13H14BrN3O4S
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Nametert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])c2scc(Br)c12
InChIInChI=1S/C13H14BrN3O4S/c1-13(2,3)21-12(18)16(4)11-9-7(14)6-22-10(9)8(5-15-11)17(19)20/h5-6H,1-4H3
InChIKeyGPBHCEJWHQSACP-UHFFFAOYSA-N
XLogP4.34
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate
CID 18451450
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 113420599
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate (CID 68676144) is tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])c2scc(Br)c12.
What is the InChIKey of tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate?
The InChIKey is GPBHCEJWHQSACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S/c1-13(2,3)21-12(18)16(4)11-9-7(14)6-22-10(9)8(5-15-11)17(19)20/h5-6H,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate?
tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate has a molecular weight of 388.24 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-7-nitrothieno[3,2-c]pyridin-4-yl)-N-methylcarbamate is sourced from PubChem (CID 68676144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).