2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid

C22H17F2N2O4PS — CID 143138142

IUPAC2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)C(F)(F)P.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.C2H3F2O2P/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;3-2(4,7)1(5)6/h1-12,22H,(H,23,24);7H2,(H,5,6)
InChIKeyNSOIJKSYDOEKDI-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.94
Rot. Bonds5

About 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid

2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid (PubChem CID 143138142) has the molecular formula C22H17F2N2O4PS and a molecular weight of 474.43 g/mol. Its IUPAC name is 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid
PubChem CID143138142
Molecular FormulaC22H17F2N2O4PS
Molecular Weight474.43 g/mol
Exact Mass474.06
IUPAC Name2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)C(F)(F)P.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H14N2O2S.C2H3F2O2P/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;3-2(4,7)1(5)6/h1-12,22H,(H,23,24);7H2,(H,5,6)
InChIKeyNSOIJKSYDOEKDI-UHFFFAOYSA-N
XLogP5.94
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.94
H-Bond Donors ≤ 53
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 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid (CID 143138142) is 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid is O=C(O)C(F)(F)P.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is NSOIJKSYDOEKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S.C2H3F2O2P/c23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;3-2(4,7)1(5)6/h1-12,22H,(H,23,24);7H2,(H,5,6).
What are the key properties of 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?
2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 474.43 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-phosphanylacetic acid;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 143138142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).