methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate

C22H23FNO4PS — CID 59481701

IUPACmethyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2)cc1N(C)P(=O)(OC)c1ccc(C)cc1C
InChIInChI=1S/C22H23FNO4PS/c1-14-6-11-19(15(2)12-14)29(26,28-5)24(3)18-13-20(30-21(18)22(25)27-4)16-7-9-17(23)10-8-16/h6-13H,1-5H3
InChIKeyBJXPZYSWBBAVGE-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.56
Rot. Bonds6

About methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate

methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 59481701) has the molecular formula C22H23FNO4PS and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID59481701
Molecular FormulaC22H23FNO4PS
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Namemethyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2)cc1N(C)P(=O)(OC)c1ccc(C)cc1C
InChIInChI=1S/C22H23FNO4PS/c1-14-6-11-19(15(2)12-14)29(26,28-5)24(3)18-13-20(30-21(18)22(25)27-4)16-7-9-17(23)10-8-16/h6-13H,1-5H3
InChIKeyBJXPZYSWBBAVGE-UHFFFAOYSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate (CID 59481701) is methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(F)cc2)cc1N(C)P(=O)(OC)c1ccc(C)cc1C.
What is the InChIKey of methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is BJXPZYSWBBAVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FNO4PS/c1-14-6-11-19(15(2)12-14)29(26,28-5)24(3)18-13-20(30-21(18)22(25)27-4)16-7-9-17(23)10-8-16/h6-13H,1-5H3.
What are the key properties of methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate?
methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 59481701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).