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'}

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Related Compounds

CID 25181472
CID 25181472
CID 24901704
CID 24901704
CID 11518616
CID 11518616
CID 11533908
CID 11533908
CID 11540273
CID 11540273
CID 11540508
CID 11540508
CID 11540724
CID 11540724
CID 11598848
CID 11598848
CID 11671030
CID 11671030
CID 11713310
CID 11713310
CID 16040363
CID 16040363
CID 24901699
CID 24901699

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).