3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline

C23H18ClN3OS — CID 118013577

IUPAC3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline
SMILESCOc1nc2ccc(-c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1
InChIInChI=1S/C23H18ClN3OS/c1-27-13-25-12-20(27)14-7-8-19-17(10-14)22(24)18(23(26-19)28-2)11-16-9-15-5-3-4-6-21(15)29-16/h3-10,12-13H,11H2,1-2H3
InChIKeyHTMRVTFWGMJRMO-UHFFFAOYSA-N
MW419.94 g/mol
LogP6.10
Rot. Bonds4

About 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline

3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline (PubChem CID 118013577) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline
PubChem CID118013577
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline
SMILESCOc1nc2ccc(-c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1
InChIInChI=1S/C23H18ClN3OS/c1-27-13-25-12-20(27)14-7-8-19-17(10-14)22(24)18(23(26-19)28-2)11-16-9-15-5-3-4-6-21(15)29-16/h3-10,12-13H,11H2,1-2H3
InChIKeyHTMRVTFWGMJRMO-UHFFFAOYSA-N
XLogP6.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline (CID 118013577) is 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline is COc1nc2ccc(-c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline?
The InChIKey is HTMRVTFWGMJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-27-13-25-12-20(27)14-7-8-19-17(10-14)22(24)18(23(26-19)28-2)11-16-9-15-5-3-4-6-21(15)29-16/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline?
3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline has a molecular weight of 419.94 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxy-6-(3-methylimidazol-4-yl)quinoline is sourced from PubChem (CID 118013577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).