2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C28H27O2PS — CID 132549144

IUPAC2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCOc1ccc(C(c2cc3c(s2)CCCC3)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27O2PS/c1-30-23-18-16-21(17-19-23)28(27-20-22-10-8-9-15-26(22)32-27)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-7,11-14,16-20,28H,8-10,15H2,1H3
InChIKeyHOIYUOOENLYLPZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.74
Rot. Bonds6

About 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 132549144) has the molecular formula C28H27O2PS and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID132549144
Molecular FormulaC28H27O2PS
Molecular Weight458.56 g/mol
Exact Mass458.15
IUPAC Name2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCOc1ccc(C(c2cc3c(s2)CCCC3)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27O2PS/c1-30-23-18-16-21(17-19-23)28(27-20-22-10-8-9-15-26(22)32-27)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-7,11-14,16-20,28H,8-10,15H2,1H3
InChIKeyHOIYUOOENLYLPZ-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803165
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142
1-(3-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115785734
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
(1S,2S)-2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-ol
CID 13152614
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115793274
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614

Frequently Asked Questions

What is the IUPAC name of 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 132549144) is 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is COc1ccc(C(c2cc3c(s2)CCCC3)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is HOIYUOOENLYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27O2PS/c1-30-23-18-16-21(17-19-23)28(27-20-22-10-8-9-15-26(22)32-27)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-7,11-14,16-20,28H,8-10,15H2,1H3.
What are the key properties of 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 458.56 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenylphosphoryl-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 132549144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).