1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

C19H15Cl2FN2OS — CID 10341436

IUPAC1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESFc1ccc2c(c1)[C@@H](OCc1ccc(Cl)cc1Cl)[C@@H](Cn1ccnc1)S2
InChIInChI=1S/C19H15Cl2FN2OS/c20-13-2-1-12(16(21)7-13)10-25-19-15-8-14(22)3-4-17(15)26-18(19)9-24-6-5-23-11-24/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyISAKNYLLDUELLC-RTBURBONSA-N
MW409.31 g/mol
LogP5.76
Rot. Bonds5

About 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10341436) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10341436
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESFc1ccc2c(c1)[C@@H](OCc1ccc(Cl)cc1Cl)[C@@H](Cn1ccnc1)S2
InChIInChI=1S/C19H15Cl2FN2OS/c20-13-2-1-12(16(21)7-13)10-25-19-15-8-14(22)3-4-17(15)26-18(19)9-24-6-5-23-11-24/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyISAKNYLLDUELLC-RTBURBONSA-N
XLogP5.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10341436) is 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is Fc1ccc2c(c1)[C@@H](OCc1ccc(Cl)cc1Cl)[C@@H](Cn1ccnc1)S2.
What is the InChIKey of 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is ISAKNYLLDUELLC-RTBURBONSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c20-13-2-1-12(16(21)7-13)10-25-19-15-8-14(22)3-4-17(15)26-18(19)9-24-6-5-23-11-24/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1.
What are the key properties of 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole has a molecular weight of 409.31 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-3-[(2,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10341436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).