3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide

C16H22N2O5S — CID 129298151

IUPAC3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide
SMILESCCC1c2cc([N+](=O)[O-])c(N3CCOCC3)cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C16H22N2O5S/c1-4-12-11-9-14(18(19)20)13(17-5-7-23-8-6-17)10-15(11)24(21,22)16(12,2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyOIRFQXMEKVEFLN-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.49
Rot. Bonds3

About 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide

3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide (PubChem CID 129298151) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide
PubChem CID129298151
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide
SMILESCCC1c2cc([N+](=O)[O-])c(N3CCOCC3)cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C16H22N2O5S/c1-4-12-11-9-14(18(19)20)13(17-5-7-23-8-6-17)10-15(11)24(21,22)16(12,2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyOIRFQXMEKVEFLN-UHFFFAOYSA-N
XLogP2.49
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
2-(2-methyl-6-morpholin-4-yl-7-nitro-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 129298761
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
5-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 56694198

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide (CID 129298151) is 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide is CCC1c2cc([N+](=O)[O-])c(N3CCOCC3)cc2S(=O)(=O)C1(C)C.
What is the InChIKey of 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide?
The InChIKey is OIRFQXMEKVEFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-4-12-11-9-14(18(19)20)13(17-5-7-23-8-6-17)10-15(11)24(21,22)16(12,2)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide?
3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide has a molecular weight of 354.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethyl-6-morpholin-4-yl-5-nitro-3H-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 129298151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).