methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate

C21H32N4O2S — CID 143324689

IUPACmethyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
SMILESC=NN(/C=N/C)CCC(CCC)Nc1cc(C2=CCCCC2)sc1C(=O)OC
InChIInChI=1S/C21H32N4O2S/c1-5-9-17(12-13-25(23-3)15-22-2)24-18-14-19(16-10-7-6-8-11-16)28-20(18)21(26)27-4/h10,14-15,17,24H,3,5-9,11-13H2,1-2,4H3/b22-15+
InChIKeyDIDJIXOKAASHBW-PXLXIMEGSA-N
MW404.58 g/mol
LogP5.04
Rot. Bonds11

About methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate

methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate (PubChem CID 143324689) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
PubChem CID143324689
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Namemethyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
SMILESC=NN(/C=N/C)CCC(CCC)Nc1cc(C2=CCCCC2)sc1C(=O)OC
InChIInChI=1S/C21H32N4O2S/c1-5-9-17(12-13-25(23-3)15-22-2)24-18-14-19(16-10-7-6-8-11-16)28-20(18)21(26)27-4/h10,14-15,17,24H,3,5-9,11-13H2,1-2,4H3/b22-15+
InChIKeyDIDJIXOKAASHBW-PXLXIMEGSA-N
XLogP5.04
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate
CID 143324537
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
methyl 5-(cyclohexen-1-yl)-3-[[4-ethyl-4-(methylaminomethyl)cyclohexyl]amino]thiophene-2-carboxylate
CID 71228656
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
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324551
methyl cyclododecene-1-carboxylate
CID 54564642
methyl 5-(5,5-dimethylcyclohepten-1-yl)-3-[ethyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate;4-methylpent-1-ene
CID 143324635

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate (CID 143324689) is methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate is C=NN(/C=N/C)CCC(CCC)Nc1cc(C2=CCCCC2)sc1C(=O)OC.
What is the InChIKey of methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate?
The InChIKey is DIDJIXOKAASHBW-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-5-9-17(12-13-25(23-3)15-22-2)24-18-14-19(16-10-7-6-8-11-16)28-20(18)21(26)27-4/h10,14-15,17,24H,3,5-9,11-13H2,1-2,4H3/b22-15+.
What are the key properties of methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate?
methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate is sourced from PubChem (CID 143324689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).