N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide

C27H22FN5O2S2 — CID 16718302

IUPACN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide
SMILESCC(C(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1)c1ccccc1
InChIInChI=1S/C27H22FN5O2S2/c1-16(17-6-4-3-5-7-17)26(34)32-27(36)31-18-8-9-21(19(28)14-18)35-22-10-11-29-20-15-23(37-24(20)22)25-30-12-13-33(25)2/h3-16H,1-2H3,(H2,31,32,34,36)
InChIKeyDURTXLFZZLJYTO-UHFFFAOYSA-N
MW531.64 g/mol
LogP6.24
Rot. Bonds6

About N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide

N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide (PubChem CID 16718302) has the molecular formula C27H22FN5O2S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide
PubChem CID16718302
Molecular FormulaC27H22FN5O2S2
Molecular Weight531.64 g/mol
Exact Mass531.12
IUPAC NameN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide
SMILESCC(C(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1)c1ccccc1
InChIInChI=1S/C27H22FN5O2S2/c1-16(17-6-4-3-5-7-17)26(34)32-27(36)31-18-8-9-21(19(28)14-18)35-22-10-11-29-20-15-23(37-24(20)22)25-30-12-13-33(25)2/h3-16H,1-2H3,(H2,31,32,34,36)
InChIKeyDURTXLFZZLJYTO-UHFFFAOYSA-N
XLogP6.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide 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-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide (CID 16718302) is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide is CC(C(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1)c1ccccc1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide?
The InChIKey is DURTXLFZZLJYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S2/c1-16(17-6-4-3-5-7-17)26(34)32-27(36)31-18-8-9-21(19(28)14-18)35-22-10-11-29-20-15-23(37-24(20)22)25-30-12-13-33(25)2/h3-16H,1-2H3,(H2,31,32,34,36).
What are the key properties of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide?
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide has a molecular weight of 531.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylpropanamide is sourced from PubChem (CID 16718302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).