ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate

C19H20N4O5S — CID 8665117

IUPACethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C19H20N4O5S/c1-3-23(9-14(24)22-19(26)27-4-2)15(25)10-29-18-17-16(20-11-21-18)12-7-5-6-8-13(12)28-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24,26)
InChIKeyMMEXJAPJCOOZKG-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.59
Rot. Bonds7

About ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate

ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate (PubChem CID 8665117) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
PubChem CID8665117
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C19H20N4O5S/c1-3-23(9-14(24)22-19(26)27-4-2)15(25)10-29-18-17-16(20-11-21-18)12-7-5-6-8-13(12)28-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24,26)
InChIKeyMMEXJAPJCOOZKG-UHFFFAOYSA-N
XLogP2.59
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
(2R)-2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-N-ethylpropanamide
CID 8665230
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9456540
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate
CID 9345027
ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate
CID 8665130
(5-methyl-1,2-oxazol-3-yl)methyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
CID 9063672
ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
CID 34039953
ethyl N-[2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-ethylamino]acetyl]carbamate
CID 9373688

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate (CID 8665117) is ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)C(=O)CSc1ncnc2c1oc1ccccc12.
What is the InChIKey of ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate?
The InChIKey is MMEXJAPJCOOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-23(9-14(24)22-19(26)27-4-2)15(25)10-29-18-17-16(20-11-21-18)12-7-5-6-8-13(12)28-17/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24,26).
What are the key properties of ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate?
ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate has a molecular weight of 416.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate is sourced from PubChem (CID 8665117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).