methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate

C11H12N2O4S — CID 43617921

IUPACmethyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H12N2O4S/c1-16-11(15)5-18-9-3-7-8(2-6(9)12)17-4-10(14)13-7/h2-3H,4-5,12H2,1H3,(H,13,14)
InChIKeyADRYYDNWVNDNAG-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate

methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate (PubChem CID 43617921) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
PubChem CID43617921
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H12N2O4S/c1-16-11(15)5-18-9-3-7-8(2-6(9)12)17-4-10(14)13-7/h2-3H,4-5,12H2,1H3,(H,13,14)
InChIKeyADRYYDNWVNDNAG-UHFFFAOYSA-N
XLogP0.86
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61450445
7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 43479449
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate (CID 43617921) is methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate is COC(=O)CSc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate?
The InChIKey is ADRYYDNWVNDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-16-11(15)5-18-9-3-7-8(2-6(9)12)17-4-10(14)13-7/h2-3H,4-5,12H2,1H3,(H,13,14).
What are the key properties of methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate?
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate has a molecular weight of 268.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 43617921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).