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

C27H22FN5O2S2 — CID 16718073

IUPACN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1
InChIInChI=1S/C27H22FN5O2S2/c1-16-5-3-4-6-17(16)13-24(34)32-27(36)31-18-7-8-21(19(28)14-18)35-22-9-10-29-20-15-23(37-25(20)22)26-30-11-12-33(26)2/h3-12,14-15H,13H2,1-2H3,(H2,31,32,34,36)
InChIKeyIIJDOOZDJBMATN-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.99
Rot. Bonds6

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

N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide (PubChem CID 16718073) 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-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
PubChem CID16718073
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-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1
InChIInChI=1S/C27H22FN5O2S2/c1-16-5-3-4-6-17(16)13-24(34)32-27(36)31-18-7-8-21(19(28)14-18)35-22-9-10-29-20-15-23(37-25(20)22)26-30-11-12-33(26)2/h3-12,14-15H,13H2,1-2H3,(H2,31,32,34,36)
InChIKeyIIJDOOZDJBMATN-UHFFFAOYSA-N
XLogP5.99
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 ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(2-methylphenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide (CID 16718073) is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide.
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-(2-methylphenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide?
The InChIKey is IIJDOOZDJBMATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S2/c1-16-5-3-4-6-17(16)13-24(34)32-27(36)31-18-7-8-21(19(28)14-18)35-22-9-10-29-20-15-23(37-25(20)22)26-30-11-12-33(26)2/h3-12,14-15H,13H2,1-2H3,(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-(2-methylphenyl)acetamide?
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(2-methylphenyl)acetamide has a molecular weight of 531.64 g/mol, XLogP of 5.99, 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 16718073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).