2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C17H21NO3S2 — CID 118638360

IUPAC2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCNC1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C17H21NO3S2/c1-18-12-6-8-13(9-7-12)21-17(16(19)20,14-4-2-10-22-14)15-5-3-11-23-15/h2-5,10-13,18H,6-9H2,1H3,(H,19,20)
InChIKeySYONGZHLUMTRHX-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 118638360) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
PubChem CID118638360
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCNC1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C17H21NO3S2/c1-18-12-6-8-13(9-7-12)21-17(16(19)20,14-4-2-10-22-14)15-5-3-11-23-15/h2-5,10-13,18H,6-9H2,1H3,(H,19,20)
InChIKeySYONGZHLUMTRHX-UHFFFAOYSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid 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-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638395
2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 67146015
2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638359
[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 155669124
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638355
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
2-methyl-N-piperidin-4-yl-2-thiophen-2-ylpropanamide
CID 119389269
2-methyl-1-[3-(methylamino)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119492236
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
N-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80526744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The IUPAC name of 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 118638360) is 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.
What is the SMILES notation for 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The canonical SMILES for 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CNC1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The InChIKey is SYONGZHLUMTRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-18-12-6-8-13(9-7-12)21-17(16(19)20,14-4-2-10-22-14)15-5-3-11-23-15/h2-5,10-13,18H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 351.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 118638360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).