(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide

C16H16BrN3O4S — CID 129441143

IUPAC(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCCC(=NNC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1ccc(Br)s1
InChIInChI=1S/C16H16BrN3O4S/c1-3-11(14-8-9-15(17)25-14)18-19-16(21)10(2)24-13-7-5-4-6-12(13)20(22)23/h4-10H,3H2,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyXUUYXFKSWBLCMS-JTQLQIEISA-N
MW426.29 g/mol
LogP4.12
Rot. Bonds7

About (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide

(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 129441143) has the molecular formula C16H16BrN3O4S and a molecular weight of 426.29 g/mol. Its IUPAC name is (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID129441143
Molecular FormulaC16H16BrN3O4S
Molecular Weight426.29 g/mol
Exact Mass425.00
IUPAC Name(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCCC(=NNC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1ccc(Br)s1
InChIInChI=1S/C16H16BrN3O4S/c1-3-11(14-8-9-15(17)25-14)18-19-16(21)10(2)24-13-7-5-4-6-12(13)20(22)23/h4-10H,3H2,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyXUUYXFKSWBLCMS-JTQLQIEISA-N
XLogP4.12
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-2-(2-nitrophenoxy)acetamide
CID 7761399
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
CID 17233381
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2R)-2-(2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 9205576
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide (CID 129441143) is (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide is CCC(=NNC(=O)[C@H](C)Oc1ccccc1[N+](=O)[O-])c1ccc(Br)s1.
What is the InChIKey of (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is XUUYXFKSWBLCMS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrN3O4S/c1-3-11(14-8-9-15(17)25-14)18-19-16(21)10(2)24-13-7-5-4-6-12(13)20(22)23/h4-10H,3H2,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide?
(2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 426.29 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 129441143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).