(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

C17H16N2O2S — CID 28862350

IUPAC(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21
InChIInChI=1S/C17H16N2O2S/c1-11(2)10-19-14-8-12(18)5-6-15(14)21-16(17(19)20)9-13-4-3-7-22-13/h3-9H,1,10,18H2,2H3/b16-9+
InChIKeySSPWZFRNZYQYMO-CXUHLZMHSA-N
MW312.39 g/mol
LogP3.67
Rot. Bonds3

About (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862350) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862350
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21
InChIInChI=1S/C17H16N2O2S/c1-11(2)10-19-14-8-12(18)5-6-15(14)21-16(17(19)20)9-13-4-3-7-22-13/h3-9H,1,10,18H2,2H3/b16-9+
InChIKeySSPWZFRNZYQYMO-CXUHLZMHSA-N
XLogP3.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-6-amino-4-prop-2-enyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862352
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862329
2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(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)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862244
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862350) is (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)/C(=C\c2cccs2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is SSPWZFRNZYQYMO-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11(2)10-19-14-8-12(18)5-6-15(14)21-16(17(19)20)9-13-4-3-7-22-13/h3-9H,1,10,18H2,2H3/b16-9+.
What are the key properties of (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 312.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).