3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide

C12H21N3O4S2 — CID 103427044

IUPAC3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
SMILESCOCCCNc1sc(C(=O)N(C)C)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H21N3O4S2/c1-15(2)12(16)9-8(13)10(21(4,17)18)11(20-9)14-6-5-7-19-3/h14H,5-7,13H2,1-4H3
InChIKeyJNXJGZQZHJXRBJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.88
Rot. Bonds7

About 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide

3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide (PubChem CID 103427044) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
PubChem CID103427044
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
SMILESCOCCCNc1sc(C(=O)N(C)C)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H21N3O4S2/c1-15(2)12(16)9-8(13)10(21(4,17)18)11(20-9)14-6-5-7-19-3/h14H,5-7,13H2,1-4H3
InChIKeyJNXJGZQZHJXRBJ-UHFFFAOYSA-N
XLogP0.88
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide (CID 103427044) is 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide is COCCCNc1sc(C(=O)N(C)C)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide?
The InChIKey is JNXJGZQZHJXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-15(2)12(16)9-8(13)10(21(4,17)18)11(20-9)14-6-5-7-19-3/h14H,5-7,13H2,1-4H3.
What are the key properties of 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide?
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 103427044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).