4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole

C23H20ClN3O2S — CID 10288135

IUPAC4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-19(22(26-29-15)16-5-3-2-4-6-16)13-28-23-18-8-7-17(24)11-20(18)30-21(23)12-27-10-9-25-14-27/h2-11,14,21,23H,12-13H2,1H3/t21-,23-/m1/s1
InChIKeyKTPODXPJZYIBRB-FYYLOGMGSA-N
MW437.95 g/mol
LogP5.93
Rot. Bonds6

About 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole

4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole (PubChem CID 10288135) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole
PubChem CID10288135
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-19(22(26-29-15)16-5-3-2-4-6-16)13-28-23-18-8-7-17(24)11-20(18)30-21(23)12-27-10-9-25-14-27/h2-11,14,21,23H,12-13H2,1H3/t21-,23-/m1/s1
InChIKeyKTPODXPJZYIBRB-FYYLOGMGSA-N
XLogP5.93
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole?
The IUPAC name of 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) is 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole.
What is the SMILES notation for 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole?
The canonical SMILES for 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole is Cc1onc(-c2ccccc2)c1CO[C@@H]1c2ccc(Cl)cc2S[C@@H]1Cn1ccnc1.
What is the InChIKey of 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole?
The InChIKey is KTPODXPJZYIBRB-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-15-19(22(26-29-15)16-5-3-2-4-6-16)13-28-23-18-8-7-17(24)11-20(18)30-21(23)12-27-10-9-25-14-27/h2-11,14,21,23H,12-13H2,1H3/t21-,23-/m1/s1.
What are the key properties of 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole?
4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole has a molecular weight of 437.95 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-6-chloro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-yl]oxymethyl]-5-methyl-3-phenyl-1,2-oxazole is sourced from PubChem (CID 10288135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).