2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one

C16H21N3O3S — CID 3770587

IUPAC2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESCCN(CC)c1ccc(C2OCC3(CO2)SC(N)=NC3=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-19(4-2)12-7-5-11(6-8-12)13-21-9-16(10-22-13)14(20)18-15(17)23-16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyMWOWEULIZXXVRH-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.91
Rot. Bonds4

About 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one

2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one (PubChem CID 3770587) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
PubChem CID3770587
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESCCN(CC)c1ccc(C2OCC3(CO2)SC(N)=NC3=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-19(4-2)12-7-5-11(6-8-12)13-21-9-16(10-22-13)14(20)18-15(17)23-16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyMWOWEULIZXXVRH-UHFFFAOYSA-N
XLogP1.91
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one (CID 3770587) is 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one is CCN(CC)c1ccc(C2OCC3(CO2)SC(N)=NC3=O)cc1.
What is the InChIKey of 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The InChIKey is MWOWEULIZXXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-19(4-2)12-7-5-11(6-8-12)13-21-9-16(10-22-13)14(20)18-15(17)23-16/h5-8,13H,3-4,9-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one has a molecular weight of 335.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[4-(diethylamino)phenyl]-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 3770587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).