2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

C25H22N2O2S — CID 10341740

IUPAC2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESC1=C(c2csc3ccccc23)CCN(CC2COc3ccc4ncccc4c3O2)C1
InChIInChI=1S/C25H22N2O2S/c1-2-6-24-19(4-1)21(16-30-24)17-9-12-27(13-10-17)14-18-15-28-23-8-7-22-20(25(23)29-18)5-3-11-26-22/h1-9,11,16,18H,10,12-15H2
InChIKeyHJRAYZMUJKHPCK-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.38
Rot. Bonds3

About 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (PubChem CID 10341740) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.

Molecular Properties

Compound Name2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
PubChem CID10341740
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESC1=C(c2csc3ccccc23)CCN(CC2COc3ccc4ncccc4c3O2)C1
InChIInChI=1S/C25H22N2O2S/c1-2-6-24-19(4-1)21(16-30-24)17-9-12-27(13-10-17)14-18-15-28-23-8-7-22-20(25(23)29-18)5-3-11-26-22/h1-9,11,16,18H,10,12-15H2
InChIKeyHJRAYZMUJKHPCK-UHFFFAOYSA-N
XLogP5.38
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The IUPAC name of 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (CID 10341740) is 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.
What is the SMILES notation for 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The canonical SMILES for 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is C1=C(c2csc3ccccc23)CCN(CC2COc3ccc4ncccc4c3O2)C1.
What is the InChIKey of 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The InChIKey is HJRAYZMUJKHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-2-6-24-19(4-1)21(16-30-24)17-9-12-27(13-10-17)14-18-15-28-23-8-7-22-20(25(23)29-18)5-3-11-26-22/h1-9,11,16,18H,10,12-15H2.
What are the key properties of 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline has a molecular weight of 414.53 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is sourced from PubChem (CID 10341740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).