1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

C19H15Cl2FN2OS — CID 10597618

IUPAC1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESFc1cccc(Cl)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C19H15Cl2FN2OS/c20-12-4-5-13-17(8-12)26-18(9-24-7-6-23-11-24)19(13)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyXQMCWQORDLCOTI-RTBURBONSA-N
MW409.31 g/mol
LogP5.76
Rot. Bonds5

About 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10597618) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10597618
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESFc1cccc(Cl)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C19H15Cl2FN2OS/c20-12-4-5-13-17(8-12)26-18(9-24-7-6-23-11-24)19(13)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyXQMCWQORDLCOTI-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)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10597618) is 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is Fc1cccc(Cl)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1.
What is the InChIKey of 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is XQMCWQORDLCOTI-RTBURBONSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c20-12-4-5-13-17(8-12)26-18(9-24-7-6-23-11-24)19(13)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1.
What are the key properties of 1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[(2R,3R)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-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)-6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10597618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).