ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate

C20H21N3O4S — CID 8665130

IUPACethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C20H21N3O4S/c1-2-26-20(25)14-8-5-6-10-23(14)16(24)11-28-19-18-17(21-12-22-19)13-7-3-4-9-15(13)27-18/h3-4,7,9,12,14H,2,5-6,8,10-11H2,1H3/t14-/m1/s1
InChIKeyCDIKCHOLZSAMOU-CQSZACIVSA-N
MW399.47 g/mol
LogP3.41
Rot. Bonds5

About ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate (PubChem CID 8665130) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate
PubChem CID8665130
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C20H21N3O4S/c1-2-26-20(25)14-8-5-6-10-23(14)16(24)11-28-19-18-17(21-12-22-19)13-7-3-4-9-15(13)27-18/h3-4,7,9,12,14H,2,5-6,8,10-11H2,1H3/t14-/m1/s1
InChIKeyCDIKCHOLZSAMOU-CQSZACIVSA-N
XLogP3.41
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2054014
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 9489698
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
CID 8665117
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
CID 34039953

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate (CID 8665130) is ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CSc1ncnc2c1oc1ccccc12.
What is the InChIKey of ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate?
The InChIKey is CDIKCHOLZSAMOU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-26-20(25)14-8-5-6-10-23(14)16(24)11-28-19-18-17(21-12-22-19)13-7-3-4-9-15(13)27-18/h3-4,7,9,12,14H,2,5-6,8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 8665130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).