1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

C19H15Cl3N2OS — CID 10741064

IUPAC1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESClc1ccc2c(c1)C(OCc1c(Cl)cccc1Cl)C(Cn1ccnc1)S2
InChIInChI=1S/C19H15Cl3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2
InChIKeyZAALNFSOYYCKNV-UHFFFAOYSA-N
MW425.77 g/mol
LogP6.28
Rot. Bonds5

About 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole

1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (PubChem CID 10741064) has the molecular formula C19H15Cl3N2OS and a molecular weight of 425.77 g/mol. Its IUPAC name is 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
PubChem CID10741064
Molecular FormulaC19H15Cl3N2OS
Molecular Weight425.77 g/mol
Exact Mass424.00
IUPAC Name1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
SMILESClc1ccc2c(c1)C(OCc1c(Cl)cccc1Cl)C(Cn1ccnc1)S2
InChIInChI=1S/C19H15Cl3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2
InChIKeyZAALNFSOYYCKNV-UHFFFAOYSA-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-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The IUPAC name of 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole (CID 10741064) is 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is Clc1ccc2c(c1)C(OCc1c(Cl)cccc1Cl)C(Cn1ccnc1)S2.
What is the InChIKey of 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
The InChIKey is ZAALNFSOYYCKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2.
What are the key properties of 1-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole?
1-[[5-chloro-3-[(2,6-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-[[5-chloro-3-[(2,6-dichlorophenyl)methoxy]-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole is sourced from PubChem (CID 10741064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).