1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

C19H15Cl3N2OS — CID 10550324

IUPAC1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESClc1ccc2c(c1)S[C@H](Cn1ccnc1)[C@@H]2OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl3N2OS/c20-13-2-3-14-17(8-13)26-18(9-24-6-5-23-11-24)19(14)25-10-12-1-4-15(21)16(22)7-12/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyRABCTYBZXGVXFS-RTBURBONSA-N
MW425.77 g/mol
LogP6.28
Rot. Bonds5

About 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10550324) has the molecular formula C19H15Cl3N2OS and a molecular weight of 425.77 g/mol. Its IUPAC name is 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10550324
Molecular FormulaC19H15Cl3N2OS
Molecular Weight425.77 g/mol
Exact Mass424.00
IUPAC Name1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESClc1ccc2c(c1)S[C@H](Cn1ccnc1)[C@@H]2OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl3N2OS/c20-13-2-3-14-17(8-13)26-18(9-24-6-5-23-11-24)19(14)25-10-12-1-4-15(21)16(22)7-12/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKeyRABCTYBZXGVXFS-RTBURBONSA-N
XLogP6.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 56.28
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-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10550324) is 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is Clc1ccc2c(c1)S[C@H](Cn1ccnc1)[C@@H]2OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is RABCTYBZXGVXFS-RTBURBONSA-N. The full InChI is InChI=1S/C19H15Cl3N2OS/c20-13-2-3-14-17(8-13)26-18(9-24-6-5-23-11-24)19(14)25-10-12-1-4-15(21)16(22)7-12/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1.
What are the key properties of 1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[(2R,3R)-6-chloro-3-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole has a molecular weight of 425.77 g/mol, XLogP of 6.28, 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-[(3,4-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10550324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).