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

C22H21N3O5S2 — CID 2416095

IUPACethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H21N3O5S2/c1-3-30-22(28)18-14(2)19(20(27)23-15-9-5-4-6-10-15)32-21(18)24-16(26)13-31-17-11-7-8-12-25(17)29/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyNYBXYMGDFWQVNQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.85
Rot. Bonds8

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

ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 2416095) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID2416095
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Nameethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H21N3O5S2/c1-3-30-22(28)18-14(2)19(20(27)23-15-9-5-4-6-10-15)32-21(18)24-16(26)13-31-17-11-7-8-12-25(17)29/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyNYBXYMGDFWQVNQ-UHFFFAOYSA-N
XLogP3.85
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 2416095) is ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is NYBXYMGDFWQVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-3-30-22(28)18-14(2)19(20(27)23-15-9-5-4-6-10-15)32-21(18)24-16(26)13-31-17-11-7-8-12-25(17)29/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 2416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).