[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C30H23Cl2N3O2S — CID 74220612

IUPAC[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1
InChIInChI=1S/C30H23Cl2N3O2S/c1-35-17-33-16-27(35)30(36,19-7-10-21(31)11-8-19)20-9-12-25-23(14-20)28(32)24(29(34-25)37-2)15-22-13-18-5-3-4-6-26(18)38-22/h3-14,16-17,36H,15H2,1-2H3
InChIKeyQBHBKTAEUVNENV-UHFFFAOYSA-N
MW560.51 g/mol
LogP7.37
Rot. Bonds6

About [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74220612) has the molecular formula C30H23Cl2N3O2S and a molecular weight of 560.51 g/mol. Its IUPAC name is [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74220612
Molecular FormulaC30H23Cl2N3O2S
Molecular Weight560.51 g/mol
Exact Mass559.09
IUPAC Name[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1
InChIInChI=1S/C30H23Cl2N3O2S/c1-35-17-33-16-27(35)30(36,19-7-10-21(31)11-8-19)20-9-12-25-23(14-20)28(32)24(29(34-25)37-2)15-22-13-18-5-3-4-6-26(18)38-22/h3-14,16-17,36H,15H2,1-2H3
InChIKeyQBHBKTAEUVNENV-UHFFFAOYSA-N
XLogP7.37
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 74220612) is [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1.
What is the InChIKey of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is QBHBKTAEUVNENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2S/c1-35-17-33-16-27(35)30(36,19-7-10-21(31)11-8-19)20-9-12-25-23(14-20)28(32)24(29(34-25)37-2)15-22-13-18-5-3-4-6-26(18)38-22/h3-14,16-17,36H,15H2,1-2H3.
What are the key properties of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 560.51 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).