2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone

C22H22N2O4S — CID 71708168

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
SMILESCc1ncc(CN2CCSCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12
InChIInChI=1S/C22H22N2O4S/c1-14-22-17(16(12-23-14)13-24-4-8-29-9-5-24)11-20(28-22)21(25)15-2-3-18-19(10-15)27-7-6-26-18/h2-3,10-12H,4-9,13H2,1H3
InChIKeyPDARZAMUIYEDAK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.69
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone (PubChem CID 71708168) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
PubChem CID71708168
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
SMILESCc1ncc(CN2CCSCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12
InChIInChI=1S/C22H22N2O4S/c1-14-22-17(16(12-23-14)13-24-4-8-29-9-5-24)11-20(28-22)21(25)15-2-3-18-19(10-15)27-7-6-26-18/h2-3,10-12H,4-9,13H2,1H3
InChIKeyPDARZAMUIYEDAK-UHFFFAOYSA-N
XLogP3.69
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone (CID 71708168) is 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone is Cc1ncc(CN2CCSCC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone?
The InChIKey is PDARZAMUIYEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-22-17(16(12-23-14)13-24-4-8-29-9-5-24)11-20(28-22)21(25)15-2-3-18-19(10-15)27-7-6-26-18/h2-3,10-12H,4-9,13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[7-methyl-4-(thiomorpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 71708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).