[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C18H12F3NO2S — CID 122652932

IUPAC[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIInChI=1S/C18H12F3NO2S/c1-8-9(3-2-4-12(8)22)13-5-6-14(25-13)17(23)10-7-11(19)16(21)18(24)15(10)20/h2-7,24H,22H2,1H3
InChIKeyFUQDWDBCRIPWDB-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.66
Rot. Bonds3

About [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 122652932) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID122652932
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIInChI=1S/C18H12F3NO2S/c1-8-9(3-2-4-12(8)22)13-5-6-14(25-13)17(23)10-7-11(19)16(21)18(24)15(10)20/h2-7,24H,22H2,1H3
InChIKeyFUQDWDBCRIPWDB-UHFFFAOYSA-N
XLogP4.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

17ss-HSD2 inhibitor 24
CID 139030522
4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155526302
2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155531966
N-[2,4-difluoro-5-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]-4-fluorobenzenesulfonamide
CID 155538884
3-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155545568
4-fluoro-N-[2-methyl-5-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155558001
N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 56928979
N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194303
[5-(3-Aminophenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122194409
N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 122194412
N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]cyclopropanesulfonamide
CID 122194415
N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]cyclopropanesulfonamide
CID 122194416

Frequently Asked Questions

What is the IUPAC name of [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 122652932) is [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is Cc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1.
What is the InChIKey of [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is FUQDWDBCRIPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c1-8-9(3-2-4-12(8)22)13-5-6-14(25-13)17(23)10-7-11(19)16(21)18(24)15(10)20/h2-7,24H,22H2,1H3.
What are the key properties of [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 363.36 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-2-methylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).