[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate

C26H23O10PS-2 — CID 59892921

IUPAC[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate
SMILESCOc1ccc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-]
InChIInChI=1S/C26H25O10PS/c1-31-16-10-9-14(11-18(16)36-37(28,29)30)26-23(22-17(32-2)7-6-8-21(22)38-26)24(27)15-12-19(33-3)25(35-5)20(13-15)34-4/h6-13H,1-5H3,(H2,28,29,30)/p-2
InChIKeyWALFLNGXKXLXRI-UHFFFAOYSA-L
MW558.50 g/mol
LogP4.05
Rot. Bonds10

About [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate

[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate (PubChem CID 59892921) has the molecular formula C26H23O10PS-2 and a molecular weight of 558.50 g/mol. Its IUPAC name is [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate
PubChem CID59892921
Molecular FormulaC26H23O10PS-2
Molecular Weight558.50 g/mol
Exact Mass558.08
IUPAC Name[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate
SMILESCOc1ccc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-]
InChIInChI=1S/C26H25O10PS/c1-31-16-10-9-14(11-18(16)36-37(28,29)30)26-23(22-17(32-2)7-6-8-21(22)38-26)24(27)15-12-19(33-3)25(35-5)20(13-15)34-4/h6-13H,1-5H3,(H2,28,29,30)/p-2
InChIKeyWALFLNGXKXLXRI-UHFFFAOYSA-L
XLogP4.05
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane
CID 142085583
[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18188357
(4-methoxy-2-phenyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 122183344
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
methyl-[[3-(3,4,5-trimethoxybenzoyl)-2H-chromen-8-yl]oxy]phosphinate
CID 59838323
(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 18318589
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate
CID 59576652
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate?
The IUPAC name of [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate (CID 59892921) is [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate.
What is the SMILES notation for [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate?
The canonical SMILES for [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate is COc1ccc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].
What is the InChIKey of [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate?
The InChIKey is WALFLNGXKXLXRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H25O10PS/c1-31-16-10-9-14(11-18(16)36-37(28,29)30)26-23(22-17(32-2)7-6-8-21(22)38-26)24(27)15-12-19(33-3)25(35-5)20(13-15)34-4/h6-13H,1-5H3,(H2,28,29,30)/p-2.
What are the key properties of [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate?
[2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate has a molecular weight of 558.50 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[4-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzothiophen-2-yl]phenyl] phosphate is sourced from PubChem (CID 59892921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).