5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C22H22FN3O4S — CID 89022679

IUPAC5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC=C(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(COCCOC)n3)s2)c(F)c1
InChIInChI=1S/C22H22FN3O4S/c1-13(27)14-6-7-16(18(23)10-14)19-11-17(21(24)28)22(31-19)26-20-5-3-4-15(25-20)12-30-9-8-29-2/h3-7,10-11,27H,1,8-9,12H2,2H3,(H2,24,28)(H,25,26)
InChIKeyLIEAHURAZYSNED-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.48
Rot. Bonds10

About 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 89022679) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID89022679
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESC=C(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(COCCOC)n3)s2)c(F)c1
InChIInChI=1S/C22H22FN3O4S/c1-13(27)14-6-7-16(18(23)10-14)19-11-17(21(24)28)22(31-19)26-20-5-3-4-15(25-20)12-30-9-8-29-2/h3-7,10-11,27H,1,8-9,12H2,2H3,(H2,24,28)(H,25,26)
InChIKeyLIEAHURAZYSNED-UHFFFAOYSA-N
XLogP4.48
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 89022679) is 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is C=C(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(COCCOC)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is LIEAHURAZYSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-13(27)14-6-7-16(18(23)10-14)19-11-17(21(24)28)22(31-19)26-20-5-3-4-15(25-20)12-30-9-8-29-2/h3-7,10-11,27H,1,8-9,12H2,2H3,(H2,24,28)(H,25,26).
What are the key properties of 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-hydroxyethenyl)phenyl]-2-[[6-(2-methoxyethoxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 89022679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).