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

C19H15Cl2FN2OS — CID 10549461

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

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

1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10549461) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10549461
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESFc1ccc2c(c1)[C@@H](OCc1ccc(Cl)c(Cl)c1)[C@@H](Cn1ccnc1)S2
InChIInChI=1S/C19H15Cl2FN2OS/c20-15-3-1-12(7-16(15)21)10-25-19-14-8-13(22)2-4-17(14)26-18(19)9-24-6-5-23-11-24/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyCAEKCKZQQBJFRR-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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Related Compounds

6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
CID 70351731
4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole
CID 10288135
3-hydroxy-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophene-5-carbonitrile
CID 70351436
(2S,3S)-2-(imidazol-1-ylmethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzothiol-3-ol
CID 10803148
1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54183538
N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine
CID 102615563
1-[(6-chloro-2,3-dihydro-1-benzothiophen-2-yl)methyl]imidazole
CID 54123992
1-[[(2R,6S)-6-[(4-chlorophenyl)methoxy]oxan-2-yl]methyl]imidazole
CID 54148970
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
1,4-bis[(4-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)piperazine
CID 155556788
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10549461) is 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is Fc1ccc2c(c1)[C@@H](OCc1ccc(Cl)c(Cl)c1)[C@@H](Cn1ccnc1)S2.
What is the InChIKey of 1-[[(2R,3R)-3-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is CAEKCKZQQBJFRR-RTBURBONSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c20-15-3-1-12(7-16(15)21)10-25-19-14-8-13(22)2-4-17(14)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-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[(2R,3R)-3-[(3,4-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-[(3,4-dichlorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10549461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).