(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone

C28H25ClFNO3S — CID 138580964

IUPAC(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccccc1Cl)c1sc2cc(O)ccc2c1-c1ccc(OCCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H25ClFNO3S/c29-24-5-2-1-4-22(24)27(33)28-26(23-11-8-20(32)14-25(23)35-28)19-6-9-21(10-7-19)34-13-3-12-31-16-18(15-30)17-31/h1-2,4-11,14,18,32H,3,12-13,15-17H2
InChIKeyJPTFRBNSBHZYLG-UHFFFAOYSA-N
MW510.03 g/mol
LogP6.83
Rot. Bonds9

About (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone

(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 138580964) has the molecular formula C28H25ClFNO3S and a molecular weight of 510.03 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone
PubChem CID138580964
Molecular FormulaC28H25ClFNO3S
Molecular Weight510.03 g/mol
Exact Mass509.12
IUPAC Name(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccccc1Cl)c1sc2cc(O)ccc2c1-c1ccc(OCCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H25ClFNO3S/c29-24-5-2-1-4-22(24)27(33)28-26(23-11-8-20(32)14-25(23)35-28)19-6-9-21(10-7-19)34-13-3-12-31-16-18(15-30)17-31/h1-2,4-11,14,18,32H,3,12-13,15-17H2
InChIKeyJPTFRBNSBHZYLG-UHFFFAOYSA-N
XLogP6.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propyl]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone
CID 142412247
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163460084
(5-chloro-2-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone;(4-chlorophenyl)-[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone;(2,4-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 158479242
[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 139392056
[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 158662486
(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159599936
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158688234
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638
[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 166984246
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
CID 153334486
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631791

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 138580964) is (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone is O=C(c1ccccc1Cl)c1sc2cc(O)ccc2c1-c1ccc(OCCCN2CC(CF)C2)cc1.
What is the InChIKey of (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The InChIKey is JPTFRBNSBHZYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO3S/c29-24-5-2-1-4-22(24)27(33)28-26(23-11-8-20(32)14-25(23)35-28)19-6-9-21(10-7-19)34-13-3-12-31-16-18(15-30)17-31/h1-2,4-11,14,18,32H,3,12-13,15-17H2.
What are the key properties of (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone?
(2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 510.03 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3-[4-[3-[3-(fluoromethyl)azetidin-1-yl]propoxy]phenyl]-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 138580964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).