methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate

C27H21O2PS — CID 102107293

IUPACmethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3
InChIKeyRQZCJKPFRSQOLJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.83
Rot. Bonds4

About methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate

methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate (PubChem CID 102107293) has the molecular formula C27H21O2PS and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
PubChem CID102107293
Molecular FormulaC27H21O2PS
Molecular Weight440.50 g/mol
Exact Mass440.10
IUPAC Namemethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3
InChIKeyRQZCJKPFRSQOLJ-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The IUPAC name of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate (CID 102107293) is methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate.
What is the SMILES notation for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The canonical SMILES for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate is COC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1.
What is the InChIKey of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The InChIKey is RQZCJKPFRSQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3.
What are the key properties of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate is sourced from PubChem (CID 102107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).