2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine

C12H16Br2N3O4PS — CID 89385637

IUPAC2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
SMILESCC#Cc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-]
InChIInChI=1S/C12H16Br2N3O4PS/c1-2-3-10-8-11(23-12(10)17(18)19)9-21-22(20,15-6-4-13)16-7-5-14/h8H,4-7,9H2,1H3,(H2,15,16,20)
InChIKeyCFDIOGMBQDVDDR-UHFFFAOYSA-N
MW489.13 g/mol
LogP3.62
Rot. Bonds10

About 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine (PubChem CID 89385637) has the molecular formula C12H16Br2N3O4PS and a molecular weight of 489.13 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
PubChem CID89385637
Molecular FormulaC12H16Br2N3O4PS
Molecular Weight489.13 g/mol
Exact Mass486.90
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
SMILESCC#Cc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-]
InChIInChI=1S/C12H16Br2N3O4PS/c1-2-3-10-8-11(23-12(10)17(18)19)9-21-22(20,15-6-4-13)16-7-5-14/h8H,4-7,9H2,1H3,(H2,15,16,20)
InChIKeyCFDIOGMBQDVDDR-UHFFFAOYSA-N
XLogP3.62
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.13
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 163423323
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
CID 58463778
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 158515456
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
CID 167328380
bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
CID 118541597
4-(3-hydroxyprop-1-ynyl)-5-nitrothiophene-2-carbaldehyde
CID 169485355
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165095260
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine (CID 89385637) is 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine is CC#Cc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine?
The InChIKey is CFDIOGMBQDVDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N3O4PS/c1-2-3-10-8-11(23-12(10)17(18)19)9-21-22(20,15-6-4-13)16-7-5-14/h8H,4-7,9H2,1H3,(H2,15,16,20).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine has a molecular weight of 489.13 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine is sourced from PubChem (CID 89385637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).