methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate

C22H34N2O2S — CID 71228656

IUPACmethyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCCC1(CNC)CCC(Nc2cc(C3=CCCCC3)sc2C(=O)OC)CC1
InChIInChI=1S/C22H34N2O2S/c1-4-22(15-23-2)12-10-17(11-13-22)24-18-14-19(16-8-6-5-7-9-16)27-20(18)21(25)26-3/h8,14,17,23-24H,4-7,9-13,15H2,1-3H3
InChIKeyGUBSMHHACKBVQI-UHFFFAOYSA-N
MW390.59 g/mol
LogP5.46
Rot. Bonds7

About methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate

methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate (PubChem CID 71228656) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate
PubChem CID71228656
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Namemethyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCCC1(CNC)CCC(Nc2cc(C3=CCCCC3)sc2C(=O)OC)CC1
InChIInChI=1S/C22H34N2O2S/c1-4-22(15-23-2)12-10-17(11-13-22)24-18-14-19(16-8-6-5-7-9-16)27-20(18)21(25)26-3/h8,14,17,23-24H,4-7,9-13,15H2,1-3H3
InChIKeyGUBSMHHACKBVQI-UHFFFAOYSA-N
XLogP5.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate
CID 143324537
methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
CID 143324689
ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate;propane
CID 143324688
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
CID 143324505
dimethyl (1R,4R)-2,3-di(cyclohexen-1-yl)cyclohexa-2,5-diene-1,4-dicarboxylate
CID 10021186
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate (CID 71228656) is methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate is CCC1(CNC)CCC(Nc2cc(C3=CCCCC3)sc2C(=O)OC)CC1.
What is the InChIKey of methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate?
The InChIKey is GUBSMHHACKBVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-4-22(15-23-2)12-10-17(11-13-22)24-18-14-19(16-8-6-5-7-9-16)27-20(18)21(25)26-3/h8,14,17,23-24H,4-7,9-13,15H2,1-3H3.
What are the key properties of methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate?
methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate has a molecular weight of 390.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 71228656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).