1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C31H28FN5O4S — CID 25270925

IUPAC1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(C)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C31H28FN5O4S/c1-19(38)21-4-3-5-22(14-21)36-31(39)37-23-7-9-27(24(32)15-23)41-28-10-11-34-26-16-29(42-30(26)28)25-8-6-20(18-35-25)17-33-12-13-40-2/h3-11,14-16,18,33H,12-13,17H2,1-2H3,(H2,36,37,39)
InChIKeyTYMWLYKUEKTMLY-UHFFFAOYSA-N
MW585.66 g/mol
LogP6.87
Rot. Bonds11

About 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 25270925) has the molecular formula C31H28FN5O4S and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
PubChem CID25270925
Molecular FormulaC31H28FN5O4S
Molecular Weight585.66 g/mol
Exact Mass585.18
IUPAC Name1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(C)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C31H28FN5O4S/c1-19(38)21-4-3-5-22(14-21)36-31(39)37-23-7-9-27(24(32)15-23)41-28-10-11-34-26-16-29(42-30(26)28)25-8-6-20(18-35-25)17-33-12-13-40-2/h3-11,14-16,18,33H,12-13,17H2,1-2H3,(H2,36,37,39)
InChIKeyTYMWLYKUEKTMLY-UHFFFAOYSA-N
XLogP6.87
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea 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 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 25270925) is 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(C(C)=O)c5)cc4F)c3s2)nc1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
The InChIKey is TYMWLYKUEKTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4S/c1-19(38)21-4-3-5-22(14-21)36-31(39)37-23-7-9-27(24(32)15-23)41-28-10-11-34-26-16-29(42-30(26)28)25-8-6-20(18-35-25)17-33-12-13-40-2/h3-11,14-16,18,33H,12-13,17H2,1-2H3,(H2,36,37,39).
What are the key properties of 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?
1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 585.66 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 25270925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).