2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole

C19H15Cl2FN2OS — CID 22821753

IUPAC2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
SMILESFc1ccc2c(c1)S[C@@H](Cc1ncc[nH]1)[C@H]2OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2OS/c20-12-2-1-11(15(21)7-12)10-25-19-14-4-3-13(22)8-16(14)26-17(19)9-18-23-5-6-24-18/h1-8,17,19H,9-10H2,(H,23,24)/t17-,19-/m0/s1
InChIKeyAIXIDSCGFABKFY-HKUYNNGSSA-N
MW409.31 g/mol
LogP5.83
Rot. Bonds5

About 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole

2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole (PubChem CID 22821753) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
PubChem CID22821753
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
SMILESFc1ccc2c(c1)S[C@@H](Cc1ncc[nH]1)[C@H]2OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2OS/c20-12-2-1-11(15(21)7-12)10-25-19-14-4-3-13(22)8-16(14)26-17(19)9-18-23-5-6-24-18/h1-8,17,19H,9-10H2,(H,23,24)/t17-,19-/m0/s1
InChIKeyAIXIDSCGFABKFY-HKUYNNGSSA-N
XLogP5.83
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The IUPAC name of 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole (CID 22821753) is 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole is Fc1ccc2c(c1)S[C@@H](Cc1ncc[nH]1)[C@H]2OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The InChIKey is AIXIDSCGFABKFY-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c20-12-2-1-11(15(21)7-12)10-25-19-14-4-3-13(22)8-16(14)26-17(19)9-18-23-5-6-24-18/h1-8,17,19H,9-10H2,(H,23,24)/t17-,19-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole has a molecular weight of 409.31 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-[(2,4-dichlorophenyl)methoxy]-6-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 22821753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).