7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one

C14H15N3O2S — CID 43527335

IUPAC7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(Cc1cccs1)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H15N3O2S/c1-17(7-9-3-2-4-20-9)12-6-11-13(5-10(12)15)19-8-14(18)16-11/h2-6H,7-8,15H2,1H3,(H,16,18)
InChIKeyNQBLGJIWJFYISE-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.30
Rot. Bonds3

About 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 43527335) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID43527335
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(Cc1cccs1)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C14H15N3O2S/c1-17(7-9-3-2-4-20-9)12-6-11-13(5-10(12)15)19-8-14(18)16-11/h2-6H,7-8,15H2,1H3,(H,16,18)
InChIKeyNQBLGJIWJFYISE-UHFFFAOYSA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 61439466
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
4-N-methyl-4-N-(thiophen-2-ylmethyl)-1H-pyrazole-4,5-diamine
CID 82236281
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
3-oxo-N-(2-thiophen-2-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 110763768
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
2-chloro-4-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 113334196
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one (CID 43527335) is 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one is CN(Cc1cccs1)c1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is NQBLGJIWJFYISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(7-9-3-2-4-20-9)12-6-11-13(5-10(12)15)19-8-14(18)16-11/h2-6H,7-8,15H2,1H3,(H,16,18).
What are the key properties of 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43527335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).