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

C30H20F2N4O2S — CID 59684956

IUPAC2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide
SMILESCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4F)cc3F)c2s1
InChIInChI=1S/C30H20F2N4O2S/c1-36-14-13-34-29(36)27-17-24-28(39-27)26(11-12-33-24)38-25-10-8-20(16-23(25)32)35-30(37)21-9-7-19(15-22(21)31)18-5-3-2-4-6-18/h2-17H,1H3,(H,35,37)
InChIKeyGJRGRWYPQVDHFX-UHFFFAOYSA-N
MW538.58 g/mol
LogP7.69
Rot. Bonds6

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

2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide (PubChem CID 59684956) has the molecular formula C30H20F2N4O2S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide
PubChem CID59684956
Molecular FormulaC30H20F2N4O2S
Molecular Weight538.58 g/mol
Exact Mass538.13
IUPAC Name2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide
SMILESCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4F)cc3F)c2s1
InChIInChI=1S/C30H20F2N4O2S/c1-36-14-13-34-29(36)27-17-24-28(39-27)26(11-12-33-24)38-25-10-8-20(16-23(25)32)35-30(37)21-9-7-19(15-22(21)31)18-5-3-2-4-6-18/h2-17H,1H3,(H,35,37)
InChIKeyGJRGRWYPQVDHFX-UHFFFAOYSA-N
XLogP7.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
CID 66649311
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 58790375
methyl 4-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-4-oxobutanoate
CID 89360847
7-(2-fluoro-4-methylphenoxy)-2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridine
CID 126590233
N'-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-methyl-N'-phenylpropanediamide
CID 56952158
[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
tert-butyl N-[3-fluoro-4-(2-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamate
CID 91355190
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565221
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-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide (CID 59684956) is 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4F)cc3F)c2s1.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide?
The InChIKey is GJRGRWYPQVDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O2S/c1-36-14-13-34-29(36)27-17-24-28(39-27)26(11-12-33-24)38-25-10-8-20(16-23(25)32)35-30(37)21-9-7-19(15-22(21)31)18-5-3-2-4-6-18/h2-17H,1H3,(H,35,37).
What are the key properties of 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide?
2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide has a molecular weight of 538.58 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylbenzamide is sourced from PubChem (CID 59684956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).