[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate

C15H15O7PS — CID 54276573

IUPAC[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate
SMILESCOc1cc(OC)c(C(=O)C=Cc2cccs2)c(OP(=O)(O)O)c1
InChIInChI=1S/C15H15O7PS/c1-20-10-8-13(21-2)15(14(9-10)22-23(17,18)19)12(16)6-5-11-4-3-7-24-11/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyRNVAZNMRYDRPNT-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.13
Rot. Bonds7

About [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate

[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate (PubChem CID 54276573) has the molecular formula C15H15O7PS and a molecular weight of 370.32 g/mol. Its IUPAC name is [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate
PubChem CID54276573
Molecular FormulaC15H15O7PS
Molecular Weight370.32 g/mol
Exact Mass370.03
IUPAC Name[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate
SMILESCOc1cc(OC)c(C(=O)C=Cc2cccs2)c(OP(=O)(O)O)c1
InChIInChI=1S/C15H15O7PS/c1-20-10-8-13(21-2)15(14(9-10)22-23(17,18)19)12(16)6-5-11-4-3-7-24-11/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyRNVAZNMRYDRPNT-UHFFFAOYSA-N
XLogP3.13
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 2778338
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
[3-methoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] dihydrogen phosphate
CID 70506788
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
thiophen-2-yl-(2,4,6-trimethoxyphenyl)methanone
CID 93191545
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 3493292
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate?
The IUPAC name of [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate (CID 54276573) is [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate is COc1cc(OC)c(C(=O)C=Cc2cccs2)c(OP(=O)(O)O)c1.
What is the InChIKey of [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate?
The InChIKey is RNVAZNMRYDRPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O7PS/c1-20-10-8-13(21-2)15(14(9-10)22-23(17,18)19)12(16)6-5-11-4-3-7-24-11/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate?
[3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate has a molecular weight of 370.32 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 54276573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).