tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate

C17H18BrNO4S — CID 67447629

IUPACtert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)C(=O)c2cccs2)cc1Br
InChIInChI=1S/C17H18BrNO4S/c1-17(2,3)23-16(21)19(15(20)14-6-5-9-24-14)11-7-8-13(22-4)12(18)10-11/h5-10H,1-4H3
InChIKeyFOPJFTYIFLMWIL-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate

tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate (PubChem CID 67447629) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate
PubChem CID67447629
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Nametert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)C(=O)c2cccs2)cc1Br
InChIInChI=1S/C17H18BrNO4S/c1-17(2,3)23-16(21)19(15(20)14-6-5-9-24-14)11-7-8-13(22-4)12(18)10-11/h5-10H,1-4H3
InChIKeyFOPJFTYIFLMWIL-UHFFFAOYSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-N-methylthiophene-2-carboxamide
CID 13176318
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 8963120
N-[3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26875602
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
CID 64642162
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
N-(2-methoxyphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82121621
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
CID 59803154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate (CID 67447629) is tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate is COc1ccc(N(C(=O)OC(C)(C)C)C(=O)c2cccs2)cc1Br.
What is the InChIKey of tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate?
The InChIKey is FOPJFTYIFLMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-17(2,3)23-16(21)19(15(20)14-6-5-9-24-14)11-7-8-13(22-4)12(18)10-11/h5-10H,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate?
tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate has a molecular weight of 412.31 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate is sourced from PubChem (CID 67447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).