(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

C16H15N3O4S — CID 28862244

IUPAC(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)/C(=C\c2cccs2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O4S/c17-6-2-7-18-13-9-11(19(21)22)4-5-14(13)23-15(16(18)20)10-12-3-1-8-24-12/h1,3-5,8-10H,2,6-7,17H2/b15-10+
InChIKeyIOKSQQKPUKIHIQ-XNTDXEJSSA-N
MW345.38 g/mol
LogP2.77
Rot. Bonds5

About (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862244) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862244
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)/C(=C\c2cccs2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O4S/c17-6-2-7-18-13-9-11(19(21)22)4-5-14(13)23-15(16(18)20)10-12-3-1-8-24-12/h1,3-5,8-10H,2,6-7,17H2/b15-10+
InChIKeyIOKSQQKPUKIHIQ-XNTDXEJSSA-N
XLogP2.77
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862329
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 171340567
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863943
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862291

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862244) is (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is NCCCN1C(=O)/C(=C\c2cccs2)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is IOKSQQKPUKIHIQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H15N3O4S/c17-6-2-7-18-13-9-11(19(21)22)4-5-14(13)23-15(16(18)20)10-12-3-1-8-24-12/h1,3-5,8-10H,2,6-7,17H2/b15-10+.
What are the key properties of (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 345.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).