(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

C17H19N3O2S — CID 28862329

IUPAC(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21
InChIInChI=1S/C17H19N3O2S/c1-19(2)7-8-20-14-10-12(18)5-6-15(14)22-16(17(20)21)11-13-4-3-9-23-13/h3-6,9-11H,7-8,18H2,1-2H3/b16-11+
InChIKeyZJYISBATAAAGLY-LFIBNONCSA-N
MW329.43 g/mol
LogP2.66
Rot. Bonds4

About (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862329) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862329
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21
InChIInChI=1S/C17H19N3O2S/c1-19(2)7-8-20-14-10-12(18)5-6-15(14)22-16(17(20)21)11-13-4-3-9-23-13/h3-6,9-11H,7-8,18H2,1-2H3/b16-11+
InChIKeyZJYISBATAAAGLY-LFIBNONCSA-N
XLogP2.66
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-amino-4-prop-2-enyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862352
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862350
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862559
2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862244
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862291
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
CID 28862110

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862329) is (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is CN(C)CCN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is ZJYISBATAAAGLY-LFIBNONCSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-19(2)7-8-20-14-10-12(18)5-6-15(14)22-16(17(20)21)11-13-4-3-9-23-13/h3-6,9-11H,7-8,18H2,1-2H3/b16-11+.
What are the key properties of (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 329.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).