[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium

C23H24F3N3O2PS+ — CID 174198888

IUPAC[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium
SMILESCNCC[P+](=O)c1ccc(NCC#Cc2sc3c(N)cccc3c2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C23H24F3N3O2PS/c1-28-11-12-32(30)15-8-9-19(20(13-15)31-2)29-10-4-7-21-17(14-23(24,25)26)16-5-3-6-18(27)22(16)33-21/h3,5-6,8-9,13,28-29H,10-12,14,27H2,1-2H3/q+1
InChIKeyTUANBUQVLRJRNQ-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.73
Rot. Bonds8

About [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium

[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium (PubChem CID 174198888) has the molecular formula C23H24F3N3O2PS+ and a molecular weight of 494.50 g/mol. Its IUPAC name is [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium
PubChem CID174198888
Molecular FormulaC23H24F3N3O2PS+
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium
SMILESCNCC[P+](=O)c1ccc(NCC#Cc2sc3c(N)cccc3c2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C23H24F3N3O2PS/c1-28-11-12-32(30)15-8-9-19(20(13-15)31-2)29-10-4-7-21-17(14-23(24,25)26)16-5-3-6-18(27)22(16)33-21/h3,5-6,8-9,13,28-29H,10-12,14,27H2,1-2H3/q+1
InChIKeyTUANBUQVLRJRNQ-UHFFFAOYSA-N
XLogP4.73
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium?
The IUPAC name of [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium (CID 174198888) is [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium.
What is the SMILES notation for [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium?
The canonical SMILES for [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium is CNCC[P+](=O)c1ccc(NCC#Cc2sc3c(N)cccc3c2CC(F)(F)F)c(OC)c1.
What is the InChIKey of [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium?
The InChIKey is TUANBUQVLRJRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2PS/c1-28-11-12-32(30)15-8-9-19(20(13-15)31-2)29-10-4-7-21-17(14-23(24,25)26)16-5-3-6-18(27)22(16)33-21/h3,5-6,8-9,13,28-29H,10-12,14,27H2,1-2H3/q+1.
What are the key properties of [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium?
[4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium has a molecular weight of 494.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[7-amino-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-[2-(methylamino)ethyl]-oxophosphanium is sourced from PubChem (CID 174198888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).