N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide

C16H17BrN2O3S — CID 5433148

IUPACN-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide
SMILESCC/C(=N/NC(=O)c1ccc(OC)c(OC)c1)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2O3S/c1-4-11(14-7-8-15(17)23-14)18-19-16(20)10-5-6-12(21-2)13(9-10)22-3/h5-9H,4H2,1-3H3,(H,19,20)/b18-11-
InChIKeyJKPHCBVLXHRZMD-WQRHYEAKSA-N
MW397.29 g/mol
LogP4.07
Rot. Bonds6

About N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide

N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide (PubChem CID 5433148) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide
PubChem CID5433148
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC NameN-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide
SMILESCC/C(=N/NC(=O)c1ccc(OC)c(OC)c1)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2O3S/c1-4-11(14-7-8-15(17)23-14)18-19-16(20)10-5-6-12(21-2)13(9-10)22-3/h5-9H,4H2,1-3H3,(H,19,20)/b18-11-
InChIKeyJKPHCBVLXHRZMD-WQRHYEAKSA-N
XLogP4.07
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide (CID 5433148) is N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide is CC/C(=N/NC(=O)c1ccc(OC)c(OC)c1)c1ccc(Br)s1.
What is the InChIKey of N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is JKPHCBVLXHRZMD-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-4-11(14-7-8-15(17)23-14)18-19-16(20)10-5-6-12(21-2)13(9-10)22-3/h5-9H,4H2,1-3H3,(H,19,20)/b18-11-.
What are the key properties of N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide?
N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 397.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-bromothiophen-2-yl)propylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5433148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).