morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone

C13H12N2O4S — CID 3523252

IUPACmorpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1
InChIInChI=1S/C13H12N2O4S/c16-13(14-3-5-19-6-4-14)12-8-9-7-10(15(17)18)1-2-11(9)20-12/h1-2,7-8H,3-6H2
InChIKeyBKIUKKCYXXNBIP-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.28
Rot. Bonds2

About morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone

morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 3523252) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Namemorpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID3523252
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemorpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1
InChIInChI=1S/C13H12N2O4S/c16-13(14-3-5-19-6-4-14)12-8-9-7-10(15(17)18)1-2-11(9)20-12/h1-2,7-8H,3-6H2
InChIKeyBKIUKKCYXXNBIP-UHFFFAOYSA-N
XLogP2.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone (CID 3523252) is morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is BKIUKKCYXXNBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(14-3-5-19-6-4-14)12-8-9-7-10(15(17)18)1-2-11(9)20-12/h1-2,7-8H,3-6H2.
What are the key properties of morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 292.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 3523252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).