methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate

C12H20N2O2S — CID 103420123

IUPACmethyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1cc(N)c(C(=O)OC)s1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-7-14-10-8-9(13)11(17-10)12(15)16-2/h8,14H,3-7,13H2,1-2H3
InChIKeyCSYSXGPVXDZTPF-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.11
Rot. Bonds7

About methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate

methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate (PubChem CID 103420123) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
PubChem CID103420123
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
SMILESCCCCCCNc1cc(N)c(C(=O)OC)s1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-7-14-10-8-9(13)11(17-10)12(15)16-2/h8,14H,3-7,13H2,1-2H3
InChIKeyCSYSXGPVXDZTPF-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
CID 106045002
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
CID 103509921
ethyl 3-amino-5-[3-(diethylamino)propylamino]thiophene-2-carboxylate
CID 103425959
methyl 3-amino-5-[2-(2-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425708
1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
CID 103426331
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
1-[3-amino-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423434
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate (CID 103420123) is methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate is CCCCCCNc1cc(N)c(C(=O)OC)s1.
What is the InChIKey of methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate?
The InChIKey is CSYSXGPVXDZTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-4-5-6-7-14-10-8-9(13)11(17-10)12(15)16-2/h8,14H,3-7,13H2,1-2H3.
What are the key properties of methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate?
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103420123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).