[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate

C30H26N4O9S — CID 4229500

IUPAC[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
SMILESO=C(OC(=C1CCCC(Sc2ccccc2[N+](=O)[O-])=C1N1CCOCC1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H26N4O9S/c35-30(21-7-4-9-23(19-21)33(38)39)43-29(20-6-3-8-22(18-20)32(36)37)24-10-5-13-27(28(24)31-14-16-42-17-15-31)44-26-12-2-1-11-25(26)34(40)41/h1-4,6-9,11-12,18-19H,5,10,13-17H2
InChIKeyKJDVSTDYUMSNQC-UHFFFAOYSA-N
MW618.62 g/mol
LogP6.50
Rot. Bonds9

About [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate

[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate (PubChem CID 4229500) has the molecular formula C30H26N4O9S and a molecular weight of 618.62 g/mol. Its IUPAC name is [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
PubChem CID4229500
Molecular FormulaC30H26N4O9S
Molecular Weight618.62 g/mol
Exact Mass618.14
IUPAC Name[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
SMILESO=C(OC(=C1CCCC(Sc2ccccc2[N+](=O)[O-])=C1N1CCOCC1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H26N4O9S/c35-30(21-7-4-9-23(19-21)33(38)39)43-29(20-6-3-8-22(18-20)32(36)37)24-10-5-13-27(28(24)31-14-16-42-17-15-31)44-26-12-2-1-11-25(26)34(40)41/h1-4,6-9,11-12,18-19H,5,10,13-17H2
InChIKeyKJDVSTDYUMSNQC-UHFFFAOYSA-N
XLogP6.50
TPSA168.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
CID 25387495
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148289
N-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992

Frequently Asked Questions

What is the IUPAC name of [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate?
The IUPAC name of [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate (CID 4229500) is [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate.
What is the SMILES notation for [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate?
The canonical SMILES for [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate is O=C(OC(=C1CCCC(Sc2ccccc2[N+](=O)[O-])=C1N1CCOCC1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate?
The InChIKey is KJDVSTDYUMSNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O9S/c35-30(21-7-4-9-23(19-21)33(38)39)43-29(20-6-3-8-22(18-20)32(36)37)24-10-5-13-27(28(24)31-14-16-42-17-15-31)44-26-12-2-1-11-25(26)34(40)41/h1-4,6-9,11-12,18-19H,5,10,13-17H2.
What are the key properties of [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate?
[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate has a molecular weight of 618.62 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate is sourced from PubChem (CID 4229500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).