morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C18H19N3O5S — CID 51120603

IUPACmorpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C(C1CN(Cc2csc([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C18H19N3O5S/c22-18(19-5-7-25-8-6-19)16-11-20(14-3-1-2-4-15(14)26-16)10-13-9-17(21(23)24)27-12-13/h1-4,9,12,16H,5-8,10-11H2
InChIKeyZPDBDQLFNAIIGR-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.28
Rot. Bonds4

About morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 51120603) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID51120603
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemorpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C(C1CN(Cc2csc([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C18H19N3O5S/c22-18(19-5-7-25-8-6-19)16-11-20(14-3-1-2-4-15(14)26-16)10-13-9-17(21(23)24)27-12-13/h1-4,9,12,16H,5-8,10-11H2
InChIKeyZPDBDQLFNAIIGR-UHFFFAOYSA-N
XLogP2.28
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 51120603) is morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is O=C(C1CN(Cc2csc([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is ZPDBDQLFNAIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(19-5-7-25-8-6-19)16-11-20(14-3-1-2-4-15(14)26-16)10-13-9-17(21(23)24)27-12-13/h1-4,9,12,16H,5-8,10-11H2.
What are the key properties of morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 51120603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).