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

C27H21F2N5O2S2 — CID 16717965

IUPACN-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2s1
InChIInChI=1S/C27H21F2N5O2S2/c1-2-34-12-11-31-26(34)23-15-20-25(38-23)22(9-10-30-20)36-21-8-7-18(14-19(21)29)32-27(37)33-24(35)13-16-3-5-17(28)6-4-16/h3-12,14-15H,2,13H2,1H3,(H2,32,33,35,37)
InChIKeyWLTXBQDMJSQMHV-UHFFFAOYSA-N
MW549.63 g/mol
LogP6.31
Rot. Bonds7

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

N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16717965) has the molecular formula C27H21F2N5O2S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID16717965
Molecular FormulaC27H21F2N5O2S2
Molecular Weight549.63 g/mol
Exact Mass549.11
IUPAC NameN-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2s1
InChIInChI=1S/C27H21F2N5O2S2/c1-2-34-12-11-31-26(34)23-15-20-25(38-23)22(9-10-30-20)36-21-8-7-18(14-19(21)29)32-27(37)33-24(35)13-16-3-5-17(28)6-4-16/h3-12,14-15H,2,13H2,1H3,(H2,32,33,35,37)
InChIKeyWLTXBQDMJSQMHV-UHFFFAOYSA-N
XLogP6.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.31
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-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 16717965) is N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2s1.
What is the InChIKey of N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is WLTXBQDMJSQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2S2/c1-2-34-12-11-31-26(34)23-15-20-25(38-23)22(9-10-30-20)36-21-8-7-18(14-19(21)29)32-27(37)33-24(35)13-16-3-5-17(28)6-4-16/h3-12,14-15H,2,13H2,1H3,(H2,32,33,35,37).
What are the key properties of N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 549.63 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-ethylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16717965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).