2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline

C22H22N2S — CID 53299530

IUPAC2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)ccn1c(Cc3ccsc3)c(C3CCCCC3)nc21
InChIInChI=1S/C22H22N2S/c1-2-7-18(8-3-1)21-20(14-16-11-13-25-15-16)24-12-10-17-6-4-5-9-19(17)22(24)23-21/h4-6,9-13,15,18H,1-3,7-8,14H2
InChIKeyDSTVMNIKIXOTOQ-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.19
Rot. Bonds3

About 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline

2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline (PubChem CID 53299530) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline
PubChem CID53299530
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)ccn1c(Cc3ccsc3)c(C3CCCCC3)nc21
InChIInChI=1S/C22H22N2S/c1-2-7-18(8-3-1)21-20(14-16-11-13-25-15-16)24-12-10-17-6-4-5-9-19(17)22(24)23-21/h4-6,9-13,15,18H,1-3,7-8,14H2
InChIKeyDSTVMNIKIXOTOQ-UHFFFAOYSA-N
XLogP6.19
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline?
The IUPAC name of 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline (CID 53299530) is 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline.
What is the SMILES notation for 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline?
The canonical SMILES for 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline is c1ccc2c(c1)ccn1c(Cc3ccsc3)c(C3CCCCC3)nc21.
What is the InChIKey of 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline?
The InChIKey is DSTVMNIKIXOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-2-7-18(8-3-1)21-20(14-16-11-13-25-15-16)24-12-10-17-6-4-5-9-19(17)22(24)23-21/h4-6,9-13,15,18H,1-3,7-8,14H2.
What are the key properties of 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline?
2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline has a molecular weight of 346.50 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline is sourced from PubChem (CID 53299530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).