ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate

C17H22N4O4S2 — CID 34646688

IUPACethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3sccc3c(=O)n2C)CC1
InChIInChI=1S/C17H22N4O4S2/c1-3-25-17(24)21-7-4-11(5-8-21)18-13(22)10-27-16-19-14-12(6-9-26-14)15(23)20(16)2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,18,22)
InChIKeySJCKIDPMNQGJQE-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.82
Rot. Bonds5

About ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate (PubChem CID 34646688) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
PubChem CID34646688
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Nameethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3sccc3c(=O)n2C)CC1
InChIInChI=1S/C17H22N4O4S2/c1-3-25-17(24)21-7-4-11(5-8-21)18-13(22)10-27-16-19-14-12(6-9-26-14)15(23)20(16)2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,18,22)
InChIKeySJCKIDPMNQGJQE-UHFFFAOYSA-N
XLogP1.82
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 78764101
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30173583
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 39803644
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
N-(3-fluoro-4-methylphenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772903
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34646802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate (CID 34646688) is ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2nc3sccc3c(=O)n2C)CC1.
What is the InChIKey of ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is SJCKIDPMNQGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-3-25-17(24)21-7-4-11(5-8-21)18-13(22)10-27-16-19-14-12(6-9-26-14)15(23)20(16)2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,18,22).
What are the key properties of ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 34646688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).