2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C17H19N3O6S2 — CID 2475711

IUPAC2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(N)=O)c1C
InChIInChI=1S/C17H19N3O6S2/c1-10-13(17(23)26-8-7-25-2)16(28-14(10)15(18)22)19-11(21)9-27-12-5-3-4-6-20(12)24/h3-6H,7-9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyKKIPQYKRZMFWTF-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.32
Rot. Bonds9

About 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 2475711) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID2475711
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(N)=O)c1C
InChIInChI=1S/C17H19N3O6S2/c1-10-13(17(23)26-8-7-25-2)16(28-14(10)15(18)22)19-11(21)9-27-12-5-3-4-6-20(12)24/h3-6H,7-9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyKKIPQYKRZMFWTF-UHFFFAOYSA-N
XLogP1.32
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 2475711) is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is KKIPQYKRZMFWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-10-13(17(23)26-8-7-25-2)16(28-14(10)15(18)22)19-11(21)9-27-12-5-3-4-6-20(12)24/h3-6H,7-9H2,1-2H3,(H2,18,22)(H,19,21).
What are the key properties of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2475711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).