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

C25H18F2N4O2S2 — CID 58790375

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)CSc4ccc(F)cc4)cc3F)c2s1
InChIInChI=1S/C25H18F2N4O2S2/c1-31-11-10-29-25(31)22-13-19-24(35-22)21(8-9-28-19)33-20-7-4-16(12-18(20)27)30-23(32)14-34-17-5-2-15(26)3-6-17/h2-13H,14H2,1H3,(H,30,32)
InChIKeyXWANIMBVATWDRJ-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.50
Rot. Bonds7

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

N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 58790375) has the molecular formula C25H18F2N4O2S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID58790375
Molecular FormulaC25H18F2N4O2S2
Molecular Weight508.58 g/mol
Exact Mass508.08
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)CSc4ccc(F)cc4)cc3F)c2s1
InChIInChI=1S/C25H18F2N4O2S2/c1-31-11-10-29-25(31)22-13-19-24(35-22)21(8-9-28-19)33-20-7-4-16(12-18(20)27)30-23(32)14-34-17-5-2-15(26)3-6-17/h2-13H,14H2,1H3,(H,30,32)
InChIKeyXWANIMBVATWDRJ-UHFFFAOYSA-N
XLogP6.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate
CID 89360847
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide
CID 59684956
7-(2-fluoro-4-methylphenoxy)-2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridine
CID 126590233
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
CID 66649311
N-carbamothioyl-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)acetamide
CID 87648400
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
N-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propanamide
CID 126590416
4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
CID 25054601
[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamic acid
CID 66649055
1-N'-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 24983250
N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide
CID 56952158

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]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 58790375) is N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)CSc4ccc(F)cc4)cc3F)c2s1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is XWANIMBVATWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2S2/c1-31-11-10-29-25(31)22-13-19-24(35-22)21(8-9-28-19)33-20-7-4-16(12-18(20)27)30-23(32)14-34-17-5-2-15(26)3-6-17/h2-13H,14H2,1H3,(H,30,32).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 508.58 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 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]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 58790375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).