methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate

C13H19N3O2S — CID 103507086

IUPACmethyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCC(C)C)c(C#N)c1N
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-4-6-16-12-9(7-14)10(15)11(19-12)13(17)18-3/h8,16H,4-6,15H2,1-3H3
InChIKeyYQUGDZPLRVATNU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.84
Rot. Bonds6

About methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate (PubChem CID 103507086) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
PubChem CID103507086
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCC(C)C)c(C#N)c1N
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-4-6-16-12-9(7-14)10(15)11(19-12)13(17)18-3/h8,16H,4-6,15H2,1-3H3
InChIKeyYQUGDZPLRVATNU-UHFFFAOYSA-N
XLogP2.84
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103427052
4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
CID 106017458
methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103508015

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate (CID 103507086) is methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate is COC(=O)c1sc(NCCCC(C)C)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate?
The InChIKey is YQUGDZPLRVATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)5-4-6-16-12-9(7-14)10(15)11(19-12)13(17)18-3/h8,16H,4-6,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103507086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).