(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate

C20H18N2O7S2 — CID 46806798

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H18N2O7S2/c23-20(19-12-15-11-16(22(24)25)4-5-18(15)30-19)29-13-14-2-1-3-17(10-14)31(26,27)21-6-8-28-9-7-21/h1-5,10-12H,6-9,13H2
InChIKeyPWWHRVMVHURCGA-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.19
Rot. Bonds6

About (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate

(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806798) has the molecular formula C20H18N2O7S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806798
Molecular FormulaC20H18N2O7S2
Molecular Weight462.51 g/mol
Exact Mass462.06
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H18N2O7S2/c23-20(19-12-15-11-16(22(24)25)4-5-18(15)30-19)29-13-14-2-1-3-17(10-14)31(26,27)21-6-8-28-9-7-21/h1-5,10-12H,6-9,13H2
InChIKeyPWWHRVMVHURCGA-UHFFFAOYSA-N
XLogP3.19
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate
CID 7887439
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 18532475
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate (CID 46806798) is (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is PWWHRVMVHURCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S2/c23-20(19-12-15-11-16(22(24)25)4-5-18(15)30-19)29-13-14-2-1-3-17(10-14)31(26,27)21-6-8-28-9-7-21/h1-5,10-12H,6-9,13H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
(3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).