methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate

C18H25N3O2S2 — CID 163791117

IUPACmethyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
SMILESCCCC[C@@H](/N=C(\N)N(Cc1cccs1)Cc1cccs1)C(=O)OC
InChIInChI=1S/C18H25N3O2S2/c1-3-4-9-16(17(22)23-2)20-18(19)21(12-14-7-5-10-24-14)13-15-8-6-11-25-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H2,19,20)/t16-/m1/s1
InChIKeyMWUZPYXOPDQRLM-MRXNPFEDSA-N
MW379.55 g/mol
LogP3.86
Rot. Bonds9

About methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate

methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate (PubChem CID 163791117) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
PubChem CID163791117
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Namemethyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
SMILESCCCC[C@@H](/N=C(\N)N(Cc1cccs1)Cc1cccs1)C(=O)OC
InChIInChI=1S/C18H25N3O2S2/c1-3-4-9-16(17(22)23-2)20-18(19)21(12-14-7-5-10-24-14)13-15-8-6-11-25-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H2,19,20)/t16-/m1/s1
InChIKeyMWUZPYXOPDQRLM-MRXNPFEDSA-N
XLogP3.86
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[ethyl(thiophen-2-ylmethyl)amino]hexanoate
CID 112547960
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
methyl 2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]hexanoate
CID 113373650
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
CID 87946200
2-butoxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 46995819
2-amino-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 77053951
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
CID 142647780
[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
CID 175290759
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
CID 67704645
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate?
The IUPAC name of methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate (CID 163791117) is methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate?
The canonical SMILES for methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate is CCCC[C@@H](/N=C(\N)N(Cc1cccs1)Cc1cccs1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate?
The InChIKey is MWUZPYXOPDQRLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-3-4-9-16(17(22)23-2)20-18(19)21(12-14-7-5-10-24-14)13-15-8-6-11-25-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H2,19,20)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate?
methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate has a molecular weight of 379.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate is sourced from PubChem (CID 163791117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).