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

C19H17ClN2OS — CID 22821699

IUPAC2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
SMILESClc1ccc(CO[C@H]2c3ccccc3S[C@H]2Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H17ClN2OS/c20-14-7-5-13(6-8-14)12-23-19-15-3-1-2-4-16(15)24-17(19)11-18-21-9-10-22-18/h1-10,17,19H,11-12H2,(H,21,22)/t17-,19-/m0/s1
InChIKeyDCOJRLFEZUEGKT-HKUYNNGSSA-N
MW356.88 g/mol
LogP5.04
Rot. Bonds5

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

2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole (PubChem CID 22821699) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
PubChem CID22821699
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole
SMILESClc1ccc(CO[C@H]2c3ccccc3S[C@H]2Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H17ClN2OS/c20-14-7-5-13(6-8-14)12-23-19-15-3-1-2-4-16(15)24-17(19)11-18-21-9-10-22-18/h1-10,17,19H,11-12H2,(H,21,22)/t17-,19-/m0/s1
InChIKeyDCOJRLFEZUEGKT-HKUYNNGSSA-N
XLogP5.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.04
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-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The IUPAC name of 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole (CID 22821699) is 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole is Clc1ccc(CO[C@H]2c3ccccc3S[C@H]2Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
The InChIKey is DCOJRLFEZUEGKT-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c20-14-7-5-13(6-8-14)12-23-19-15-3-1-2-4-16(15)24-17(19)11-18-21-9-10-22-18/h1-10,17,19H,11-12H2,(H,21,22)/t17-,19-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole?
2-[[(2S,3S)-3-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole has a molecular weight of 356.88 g/mol, XLogP of 5.04, 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-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 22821699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).