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

C26H23N3O6S — CID 154571991

IUPAC7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OCCO2
InChIInChI=1S/C26H23N3O6S/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/h1-3,10-13,15H,4-9,14H2,(H,28,31)
InChIKeyZMMQGCYUYDMFPB-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.45
Rot. Bonds5

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

7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 154571991) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-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)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID154571991
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OCCO2
InChIInChI=1S/C26H23N3O6S/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/h1-3,10-13,15H,4-9,14H2,(H,28,31)
InChIKeyZMMQGCYUYDMFPB-UHFFFAOYSA-N
XLogP3.45
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 53380599
7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 146681424
7-(1-Benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 122180294
7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-1,4-benzodioxine-5-carboxamide
CID 146681425
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55613770
N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide
CID 42437027
4-(2,4-Dimethoxybenzoyl)-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42484832
6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 135207641
7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 168771348
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methoxy-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 17508092
(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 26355465
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 32977769

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)-2,3-dihydro-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)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 154571991) is 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-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)-2,3-dihydro-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)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OCCO2.
What is the InChIKey of 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is ZMMQGCYUYDMFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/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/h1-3,10-13,15H,4-9,14H2,(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)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 3.45, 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)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 154571991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).