7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide

C26H21N3O6S — CID 146681425

IUPAC7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OC=CO2
InChIInChI=1S/C26H21N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,8-13,15H,4-7,14H2,(H,28,31)
InChIKeyVXBSKAXDMMUSBL-UHFFFAOYSA-N
MW503.54 g/mol
LogP3.93
Rot. Bonds5

About 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide

7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide (PubChem CID 146681425) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide
PubChem CID146681425
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OC=CO2
InChIInChI=1S/C26H21N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,8-13,15H,4-7,14H2,(H,28,31)
InChIKeyVXBSKAXDMMUSBL-UHFFFAOYSA-N
XLogP3.93
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide (CID 146681425) is 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide is O=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OC=CO2.
What is the InChIKey of 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide?
The InChIKey is VXBSKAXDMMUSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,8-13,15H,4-7,14H2,(H,28,31).
What are the key properties of 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide?
7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 146681425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).