N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide

C27H21F2N5O3S2 — CID 87541244

IUPACN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccccc5F)cc4F)c3s2)c1
InChIInChI=1S/C27H21F2N5O3S2/c1-2-33-14-21(31-15-33)24-13-20-26(39-24)23(9-10-30-20)37-22-8-7-17(12-19(22)29)34(38)27(36)32-25(35)11-16-5-3-4-6-18(16)28/h3-10,12-15,38H,2,11H2,1H3,(H,32,35,36)
InChIKeyZIGYBIGRZICRKA-UHFFFAOYSA-N
MW565.63 g/mol
LogP6.38
Rot. Bonds7

About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide

N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide (PubChem CID 87541244) has the molecular formula C27H21F2N5O3S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
PubChem CID87541244
Molecular FormulaC27H21F2N5O3S2
Molecular Weight565.63 g/mol
Exact Mass565.11
IUPAC NameN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccccc5F)cc4F)c3s2)c1
InChIInChI=1S/C27H21F2N5O3S2/c1-2-33-14-21(31-15-33)24-13-20-26(39-24)23(9-10-30-20)37-22-8-7-17(12-19(22)29)34(38)27(36)32-25(35)11-16-5-3-4-6-18(16)28/h3-10,12-15,38H,2,11H2,1H3,(H,32,35,36)
InChIKeyZIGYBIGRZICRKA-UHFFFAOYSA-N
XLogP6.38
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide 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 N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide (CID 87541244) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccccc5F)cc4F)c3s2)c1.
What is the InChIKey of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?
The InChIKey is ZIGYBIGRZICRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S2/c1-2-33-14-21(31-15-33)24-13-20-26(39-24)23(9-10-30-20)37-22-8-7-17(12-19(22)29)34(38)27(36)32-25(35)11-16-5-3-4-6-18(16)28/h3-10,12-15,38H,2,11H2,1H3,(H,32,35,36).
What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide?
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 565.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 87541244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).