4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine

C20H18N2O3S — CID 13045851

IUPAC4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1
InChIInChI=1S/C20H18N2O3S/c23-22(24)17-8-6-16(7-9-17)19-14-18(15-4-2-1-3-5-15)20(26-19)21-10-12-25-13-11-21/h1-9,14H,10-13H2
InChIKeyRBSDYPSXNGPFSW-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.83
Rot. Bonds4

About 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine

4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine (PubChem CID 13045851) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine
PubChem CID13045851
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1
InChIInChI=1S/C20H18N2O3S/c23-22(24)17-8-6-16(7-9-17)19-14-18(15-4-2-1-3-5-15)20(26-19)21-10-12-25-13-11-21/h1-9,14H,10-13H2
InChIKeyRBSDYPSXNGPFSW-UHFFFAOYSA-N
XLogP4.83
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.83
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 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine?
The IUPAC name of 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine (CID 13045851) is 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine is O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1.
What is the InChIKey of 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine?
The InChIKey is RBSDYPSXNGPFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-22(24)17-8-6-16(7-9-17)19-14-18(15-4-2-1-3-5-15)20(26-19)21-10-12-25-13-11-21/h1-9,14H,10-13H2.
What are the key properties of 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine?
4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine has a molecular weight of 366.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-nitrophenyl)-3-phenylthiophen-2-yl]morpholine is sourced from PubChem (CID 13045851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).