(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H21N3O5S — CID 135848803

IUPAC(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C19H21N3O5S/c1-3-11-4-5-16-13(6-11)9-17(28-16)19(24)21-20-10-12-7-14(22(25)26)18(23)15(8-12)27-2/h7-11,23H,3-6H2,1-2H3,(H,21,24)/b20-10-/t11-/m1/s1
InChIKeyVJYCAFREOHUMSY-BPXUPMHTSA-N
MW403.46 g/mol
LogP3.65
Rot. Bonds6

About (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135848803) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135848803
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C19H21N3O5S/c1-3-11-4-5-16-13(6-11)9-17(28-16)19(24)21-20-10-12-7-14(22(25)26)18(23)15(8-12)27-2/h7-11,23H,3-6H2,1-2H3,(H,21,24)/b20-10-/t11-/m1/s1
InChIKeyVJYCAFREOHUMSY-BPXUPMHTSA-N
XLogP3.65
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848871
(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848835
(5R)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 29403920
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
5-bromo-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 135796985
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135848803) is (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)cc2C1.
What is the InChIKey of (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VJYCAFREOHUMSY-BPXUPMHTSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-11-4-5-16-13(6-11)9-17(28-16)19(24)21-20-10-12-7-14(22(25)26)18(23)15(8-12)27-2/h7-11,23H,3-6H2,1-2H3,(H,21,24)/b20-10-/t11-/m1/s1.
What are the key properties of (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135848803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).