2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

C23H23F3NO2PS — CID 172535584

IUPAC2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
SMILESCOc1cc(P(C)(C)=O)ccc1CCC#Cc1sc2c(N)cccc2c1CC(F)(F)F
InChIInChI=1S/C23H23F3NO2PS/c1-29-20-13-16(30(2,3)28)12-11-15(20)7-4-5-10-21-18(14-23(24,25)26)17-8-6-9-19(27)22(17)31-21/h6,8-9,11-13H,4,7,14,27H2,1-3H3
InChIKeyGTKKVVCVLBRRNB-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.83
Rot. Bonds5

About 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine

2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (PubChem CID 172535584) has the molecular formula C23H23F3NO2PS and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound Name2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
PubChem CID172535584
Molecular FormulaC23H23F3NO2PS
Molecular Weight465.48 g/mol
Exact Mass465.11
IUPAC Name2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
SMILESCOc1cc(P(C)(C)=O)ccc1CCC#Cc1sc2c(N)cccc2c1CC(F)(F)F
InChIInChI=1S/C23H23F3NO2PS/c1-29-20-13-16(30(2,3)28)12-11-15(20)7-4-5-10-21-18(14-23(24,25)26)17-8-6-9-19(27)22(17)31-21/h6,8-9,11-13H,4,7,14,27H2,1-3H3
InChIKeyGTKKVVCVLBRRNB-UHFFFAOYSA-N
XLogP5.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?
The IUPAC name of 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine (CID 172535584) is 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine.
What is the SMILES notation for 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?
The canonical SMILES for 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is COc1cc(P(C)(C)=O)ccc1CCC#Cc1sc2c(N)cccc2c1CC(F)(F)F.
What is the InChIKey of 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?
The InChIKey is GTKKVVCVLBRRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3NO2PS/c1-29-20-13-16(30(2,3)28)12-11-15(20)7-4-5-10-21-18(14-23(24,25)26)17-8-6-9-19(27)22(17)31-21/h6,8-9,11-13H,4,7,14,27H2,1-3H3.
What are the key properties of 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine?
2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine has a molecular weight of 465.48 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dimethylphosphoryl-2-methoxyphenyl)but-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 172535584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).