3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide

C7H9BrN3O2PS — CID 57038281

IUPAC3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide
SMILESNP(N)(=O)NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C7H9BrN3O2PS/c8-5-3-6(15-4-5)1-2-7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13)
InChIKeyFBQUMXDXAUUEEL-UHFFFAOYSA-N
MW310.11 g/mol
LogP1.67
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide

3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide (PubChem CID 57038281) has the molecular formula C7H9BrN3O2PS and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide
PubChem CID57038281
Molecular FormulaC7H9BrN3O2PS
Molecular Weight310.11 g/mol
Exact Mass308.93
IUPAC Name3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide
SMILESNP(N)(=O)NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C7H9BrN3O2PS/c8-5-3-6(15-4-5)1-2-7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13)
InChIKeyFBQUMXDXAUUEEL-UHFFFAOYSA-N
XLogP1.67
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide (CID 57038281) is 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide is NP(N)(=O)NC(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide?
The InChIKey is FBQUMXDXAUUEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN3O2PS/c8-5-3-6(15-4-5)1-2-7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide?
3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide has a molecular weight of 310.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-diaminophosphorylprop-2-enamide is sourced from PubChem (CID 57038281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).