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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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).