[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate

C16H19NO4S2 — CID 121018434

IUPAC[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C16H19NO4S2/c1-11(18)21-15(2,3)14(19)17-10-16(20,12-6-4-8-22-12)13-7-5-9-23-13/h4-9,20H,10H2,1-3H3,(H,17,19)
InChIKeyONGRBQRTNFFJRN-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.50
Rot. Bonds6

About [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 121018434) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID121018434
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C16H19NO4S2/c1-11(18)21-15(2,3)14(19)17-10-16(20,12-6-4-8-22-12)13-7-5-9-23-13/h4-9,20H,10H2,1-3H3,(H,17,19)
InChIKeyONGRBQRTNFFJRN-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate 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

N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
N-(2-ethyl-2-hydroxybutyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111485911
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
N-(2-hydroxy-2-phenylpropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111825074
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119249396
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide
CID 119099245
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylmethoxyacetamide
CID 121018436
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
N-(2-amino-2-ethylbutyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 119642853
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 71972444
1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 119099265

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate (CID 121018434) is [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCC(O)(c1cccs1)c1cccs1.
What is the InChIKey of [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is ONGRBQRTNFFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-11(18)21-15(2,3)14(19)17-10-16(20,12-6-4-8-22-12)13-7-5-9-23-13/h4-9,20H,10H2,1-3H3,(H,17,19).
What are the key properties of [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 353.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxy-2,2-dithiophen-2-ylethyl)amino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 121018434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).