1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

C36H34FNO4S — CID 158248297

IUPAC1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
SMILESCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)o1
InChIInChI=1S/C36H34FNO4S/c1-3-4-5-6-26-12-14-30(41-26)32-22-28-35(43-32)31(15-18-38-28)42-29-13-11-25(19-27(29)37)21-34(40)36(16-17-36)33(39)20-24-9-7-23(2)8-10-24/h7-15,18-19,22H,3-6,16-17,20-21H2,1-2H3
InChIKeyYZQDOPGUWCDRFJ-UHFFFAOYSA-N
MW595.74 g/mol
LogP9.23
Rot. Bonds13

About 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (PubChem CID 158248297) has the molecular formula C36H34FNO4S and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
PubChem CID158248297
Molecular FormulaC36H34FNO4S
Molecular Weight595.74 g/mol
Exact Mass595.22
IUPAC Name1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
SMILESCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)o1
InChIInChI=1S/C36H34FNO4S/c1-3-4-5-6-26-12-14-30(41-26)32-22-28-35(43-32)31(15-18-38-28)42-29-13-11-25(19-27(29)37)21-34(40)36(16-17-36)33(39)20-24-9-7-23(2)8-10-24/h7-15,18-19,22H,3-6,16-17,20-21H2,1-2H3
InChIKeyYZQDOPGUWCDRFJ-UHFFFAOYSA-N
XLogP9.23
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
CID 24983345
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide
CID 24983456
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 25268135
N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 46205182
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 57919526
4-[N-[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
CID 58172935
2-[[7-[4-[3-(2-Fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
CID 58172936
3-[[7-[3-Fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 58172937
Methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 58172938
Methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 58172940
Methyl 3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 58172941
7-[3-Fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
CID 58172943

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (CID 158248297) is 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is CCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)o1.
What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?
The InChIKey is YZQDOPGUWCDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FNO4S/c1-3-4-5-6-26-12-14-30(41-26)32-22-28-35(43-32)31(15-18-38-28)42-29-13-11-25(19-27(29)37)21-34(40)36(16-17-36)33(39)20-24-9-7-23(2)8-10-24/h7-15,18-19,22H,3-6,16-17,20-21H2,1-2H3.
What are the key properties of 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?
1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone has a molecular weight of 595.74 g/mol, XLogP of 9.23, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 158248297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).