3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide

C12H18N4O2S — CID 103427052

IUPAC3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
SMILESCOCCCNc1sc(C(=O)N(C)C)c(N)c1C#N
InChIInChI=1S/C12H18N4O2S/c1-16(2)12(17)10-9(14)8(7-13)11(19-10)15-5-4-6-18-3/h15H,4-6,14H2,1-3H3
InChIKeyXCAATKYPCRXUHW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.35
Rot. Bonds6

About 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide

3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide (PubChem CID 103427052) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
PubChem CID103427052
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
SMILESCOCCCNc1sc(C(=O)N(C)C)c(N)c1C#N
InChIInChI=1S/C12H18N4O2S/c1-16(2)12(17)10-9(14)8(7-13)11(19-10)15-5-4-6-18-3/h15H,4-6,14H2,1-3H3
InChIKeyXCAATKYPCRXUHW-UHFFFAOYSA-N
XLogP1.35
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.35
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

3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
3-amino-4-cyano-5-(1-methoxypropan-2-ylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103425102
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103426987
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103427044
3-amino-5-(3-methoxypropylamino)thiophene-2,4-dicarbonitrile
CID 103426993
3-amino-4-cyano-5-(2,2-difluoroethylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103505773
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
3-amino-4-cyano-N-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxamide
CID 103426161

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide (CID 103427052) is 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide is COCCCNc1sc(C(=O)N(C)C)c(N)c1C#N.
What is the InChIKey of 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is XCAATKYPCRXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-16(2)12(17)10-9(14)8(7-13)11(19-10)15-5-4-6-18-3/h15H,4-6,14H2,1-3H3.
What are the key properties of 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide?
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 103427052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).