methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate

C16H23NO2S — CID 103277317

IUPACmethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)C1CC(C)=CC(C)C1
InChIInChI=1S/C16H23NO2S/c1-11-7-12(2)9-13(8-11)15(16(18)19-3)17-10-14-5-4-6-20-14/h4-7,11,13,15,17H,8-10H2,1-3H3
InChIKeyQNMWTJCSUWXHPW-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.37
Rot. Bonds5

About methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate

methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 103277317) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID103277317
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)C1CC(C)=CC(C)C1
InChIInChI=1S/C16H23NO2S/c1-11-7-12(2)9-13(8-11)15(16(18)19-3)17-10-14-5-4-6-20-14/h4-7,11,13,15,17H,8-10H2,1-3H3
InChIKeyQNMWTJCSUWXHPW-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739
methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
CID 103277276
methyl 2-(2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 54894684
methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 79972889
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 82838185
methyl 3-cyclobutyl-3-(thiophen-2-ylmethylamino)propanoate
CID 134162056
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 61345410
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate (CID 103277317) is methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate is COC(=O)C(NCc1cccs1)C1CC(C)=CC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is QNMWTJCSUWXHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-7-12(2)9-13(8-11)15(16(18)19-3)17-10-14-5-4-6-20-14/h4-7,11,13,15,17H,8-10H2,1-3H3.
What are the key properties of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate?
methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 293.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 103277317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).