[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone

C25H25FO7S — CID 145275343

IUPAC[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone
SMILESCOC1(c2ccc(C)c(C(=O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@@H](CO)C(O)C(O)C1O
InChIInChI=1S/C25H25FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,22-24,27,29-31H,12H2,1-2H3/t18-,22?,23?,24?,25?/m0/s1
InChIKeyBKIKFMJVBOKQGL-PZXFSNNKSA-N
MW488.53 g/mol
LogP2.37
Rot. Bonds6

About [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone

[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone (PubChem CID 145275343) has the molecular formula C25H25FO7S and a molecular weight of 488.53 g/mol. Its IUPAC name is [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone
PubChem CID145275343
Molecular FormulaC25H25FO7S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone
SMILESCOC1(c2ccc(C)c(C(=O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@@H](CO)C(O)C(O)C1O
InChIInChI=1S/C25H25FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,22-24,27,29-31H,12H2,1-2H3/t18-,22?,23?,24?,25?/m0/s1
InChIKeyBKIKFMJVBOKQGL-PZXFSNNKSA-N
XLogP2.37
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone?
The IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone (CID 145275343) is [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone is COC1(c2ccc(C)c(C(=O)c3ccc(-c4ccc(F)cc4)s3)c2)O[C@@H](CO)C(O)C(O)C1O.
What is the InChIKey of [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone?
The InChIKey is BKIKFMJVBOKQGL-PZXFSNNKSA-N. The full InChI is InChI=1S/C25H25FO7S/c1-13-3-6-15(25(32-2)24(31)23(30)22(29)18(12-27)33-25)11-17(13)21(28)20-10-9-19(34-20)14-4-7-16(26)8-5-14/h3-11,18,22-24,27,29-31H,12H2,1-2H3/t18-,22?,23?,24?,25?/m0/s1.
What are the key properties of [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone?
[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone has a molecular weight of 488.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]phenyl]methanone is sourced from PubChem (CID 145275343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).