1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C21H21N3O3S2 — CID 139006372

IUPAC1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCOC2(CCOC2)C1
InChIInChI=1S/C21H21N3O3S2/c25-17(24-7-9-27-21(12-24)6-8-26-13-21)11-29-20-18-16(15-4-2-1-3-5-15)10-28-19(18)22-14-23-20/h1-5,10,14H,6-9,11-13H2
InChIKeyZSKBSXHUHHTIBW-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.47
Rot. Bonds4

About 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 139006372) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID139006372
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCOC2(CCOC2)C1
InChIInChI=1S/C21H21N3O3S2/c25-17(24-7-9-27-21(12-24)6-8-26-13-21)11-29-20-18-16(15-4-2-1-3-5-15)10-28-19(18)22-14-23-20/h1-5,10,14H,6-9,11-13H2
InChIKeyZSKBSXHUHHTIBW-UHFFFAOYSA-N
XLogP3.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 139006372) is 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is ZSKBSXHUHHTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-17(24-7-9-27-21(12-24)6-8-26-13-21)11-29-20-18-16(15-4-2-1-3-5-15)10-28-19(18)22-14-23-20/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 427.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 139006372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).