2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid

C17H20N4O3S — CID 66704478

IUPAC2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid
SMILESCN(CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21)C(=O)O
InChIInChI=1S/C17H20N4O3S/c1-20(17(22)23)6-7-21-8-9-24-14-5-4-12(11-13(14)21)19-16(18)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H2,18,19)(H,22,23)
InChIKeyGPHNIXQDYCBDSS-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.59
Rot. Bonds5

About 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid

2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid (PubChem CID 66704478) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid
PubChem CID66704478
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid
SMILESCN(CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21)C(=O)O
InChIInChI=1S/C17H20N4O3S/c1-20(17(22)23)6-7-21-8-9-24-14-5-4-12(11-13(14)21)19-16(18)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H2,18,19)(H,22,23)
InChIKeyGPHNIXQDYCBDSS-UHFFFAOYSA-N
XLogP2.59
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid?
The IUPAC name of 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid (CID 66704478) is 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid is CN(CCN1CCOc2ccc(/N=C(\N)c3cccs3)cc21)C(=O)O.
What is the InChIKey of 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid?
The InChIKey is GPHNIXQDYCBDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-20(17(22)23)6-7-21-8-9-24-14-5-4-12(11-13(14)21)19-16(18)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H2,18,19)(H,22,23).
What are the key properties of 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid?
2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid has a molecular weight of 360.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 66704478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).