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

C15H15ClN2OS — CID 10566622

IUPAC1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESC=CCO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C15H15ClN2OS/c1-2-7-19-15-12-4-3-11(16)8-13(12)20-14(15)9-18-6-5-17-10-18/h2-6,8,10,14-15H,1,7,9H2/t14-,15-/m1/s1
InChIKeyQKHZKNFZXFHPKK-HUUCEWRRSA-N
MW306.82 g/mol
LogP3.95
Rot. Bonds5

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

1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10566622) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10566622
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESC=CCO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C15H15ClN2OS/c1-2-7-19-15-12-4-3-11(16)8-13(12)20-14(15)9-18-6-5-17-10-18/h2-6,8,10,14-15H,1,7,9H2/t14-,15-/m1/s1
InChIKeyQKHZKNFZXFHPKK-HUUCEWRRSA-N
XLogP3.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10566622) is 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is C=CCO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1.
What is the InChIKey of 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is QKHZKNFZXFHPKK-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-2-7-19-15-12-4-3-11(16)8-13(12)20-14(15)9-18-6-5-17-10-18/h2-6,8,10,14-15H,1,7,9H2/t14-,15-/m1/s1.
What are the key properties of 1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[(2R,3R)-6-chloro-3-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole has a molecular weight of 306.82 g/mol, XLogP of 3.95, 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-prop-2-enoxy-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10566622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).