[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C23H25NO3S2 — CID 17390816

IUPAC[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25NO3S2/c25-21(24-23-11-15-7-16(12-23)9-17(8-15)13-23)14-27-22(26)19(20-4-2-6-29-20)10-18-3-1-5-28-18/h1-6,10,15-17H,7-9,11-14H2,(H,24,25)/b19-10+
InChIKeyKZJGRYLUFWRJHM-VXLYETTFSA-N
MW427.59 g/mol
LogP4.98
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 17390816) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID17390816
Molecular FormulaC23H25NO3S2
Molecular Weight427.59 g/mol
Exact Mass427.13
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25NO3S2/c25-21(24-23-11-15-7-16(12-23)9-17(8-15)13-23)14-27-22(26)19(20-4-2-6-29-20)10-18-3-1-5-28-18/h1-6,10,15-17H,7-9,11-14H2,(H,24,25)/b19-10+
InChIKeyKZJGRYLUFWRJHM-VXLYETTFSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 17390816) is [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is KZJGRYLUFWRJHM-VXLYETTFSA-N. The full InChI is InChI=1S/C23H25NO3S2/c25-21(24-23-11-15-7-16(12-23)9-17(8-15)13-23)14-27-22(26)19(20-4-2-6-29-20)10-18-3-1-5-28-18/h1-6,10,15-17H,7-9,11-14H2,(H,24,25)/b19-10+.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 427.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 17390816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).