N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide

C16H17BrN2O4S — CID 3537672

IUPACN-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=C(C)c2ccc(Br)s2)cc(OC)c1OC
InChIInChI=1S/C16H17BrN2O4S/c1-9(13-5-6-14(17)24-13)18-19-16(20)10-7-11(21-2)15(23-4)12(8-10)22-3/h5-8H,1-4H3,(H,19,20)
InChIKeyOGBUUAJTTNZCLA-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.69
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide

N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 3537672) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID3537672
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=C(C)c2ccc(Br)s2)cc(OC)c1OC
InChIInChI=1S/C16H17BrN2O4S/c1-9(13-5-6-14(17)24-13)18-19-16(20)10-7-11(21-2)15(23-4)12(8-10)22-3/h5-8H,1-4H3,(H,19,20)
InChIKeyOGBUUAJTTNZCLA-UHFFFAOYSA-N
XLogP3.69
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-4-methylbenzamide
CID 6306205
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 4047183
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]thiophene-2-carboxamide
CID 6299285
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9025434
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6176429
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 5409813
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-4-cyclopentyloxybenzamide
CID 5455250
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide (CID 3537672) is N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NN=C(C)c2ccc(Br)s2)cc(OC)c1OC.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is OGBUUAJTTNZCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-9(13-5-6-14(17)24-13)18-19-16(20)10-7-11(21-2)15(23-4)12(8-10)22-3/h5-8H,1-4H3,(H,19,20).
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide?
N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 413.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3537672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).