[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate

C29H35NO8S2 — CID 88560516

IUPAC[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1
InChIInChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3
InChIKeyVXYIPRXGLJLOJU-UHFFFAOYSA-N
MW589.73 g/mol
LogP5.79
Rot. Bonds8

About [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate

[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 88560516) has the molecular formula C29H35NO8S2 and a molecular weight of 589.73 g/mol. Its IUPAC name is [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
PubChem CID88560516
Molecular FormulaC29H35NO8S2
Molecular Weight589.73 g/mol
Exact Mass589.18
IUPAC Name[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1
InChIInChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3
InChIKeyVXYIPRXGLJLOJU-UHFFFAOYSA-N
XLogP5.79
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate 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

[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 118361824
4-O-[2-(1-cyano-2-methoxy-2-oxoethylidene)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118411155
[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
CID 89222161
4-O-[4-[[2-[1-cyano-2-oxo-2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 156542050
4-O-[4-[[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 88877202
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
[2-(2,4-dioxopentan-3-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445477
[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate
CID 88877187
4-O-[2-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291084
[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate
CID 145123257
[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 59501868
[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445451

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate (CID 88560516) is [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OC)CC3)c3c2SC(=C(C#N)C(=O)OC(C)C)S3)CC1.
What is the InChIKey of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is VXYIPRXGLJLOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO8S2/c1-16(2)36-28(33)21(15-30)29-39-24-22(37-26(31)17-5-9-19(34-3)10-6-17)13-14-23(25(24)40-29)38-27(32)18-7-11-20(35-4)12-8-18/h13-14,16-20H,5-12H2,1-4H3.
What are the key properties of [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate?
[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 589.73 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 88560516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).