ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate

C18H23N3O4S — CID 126466134

IUPACethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1ccc(C(=O)NC(C)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-4-25-16(22)11-21(3)10-13-7-8-14(18(24)20-13)17(23)19-12(2)15-6-5-9-26-15/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyKMSAZCHNZRZMBL-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.92
Rot. Bonds8

About ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate

ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate (PubChem CID 126466134) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate
PubChem CID126466134
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1ccc(C(=O)NC(C)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O4S/c1-4-25-16(22)11-21(3)10-13-7-8-14(18(24)20-13)17(23)19-12(2)15-6-5-9-26-15/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyKMSAZCHNZRZMBL-UHFFFAOYSA-N
XLogP1.92
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate (CID 126466134) is ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate is CCOC(=O)CN(C)Cc1ccc(C(=O)NC(C)c2cccs2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate?
The InChIKey is KMSAZCHNZRZMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-25-16(22)11-21(3)10-13-7-8-14(18(24)20-13)17(23)19-12(2)15-6-5-9-26-15/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate?
ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate has a molecular weight of 377.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[6-oxo-5-(1-thiophen-2-ylethylcarbamoyl)-1H-pyridin-2-yl]methyl]amino]acetate is sourced from PubChem (CID 126466134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).