ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C26H25N3O5S — CID 16832645

IUPACethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1
InChIInChI=1S/C26H25N3O5S/c1-2-33-25(32)17-11-5-7-13-19(17)27-21(30)15-35-26-28-22-18-12-6-8-14-20(18)34-23(22)24(31)29(26)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2,1H3,(H,27,30)
InChIKeyWJSDFAOBPQKGPJ-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.17
Rot. Bonds7

About ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 16832645) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID16832645
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1
InChIInChI=1S/C26H25N3O5S/c1-2-33-25(32)17-11-5-7-13-19(17)27-21(30)15-35-26-28-22-18-12-6-8-14-20(18)34-23(22)24(31)29(26)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2,1H3,(H,27,30)
InChIKeyWJSDFAOBPQKGPJ-UHFFFAOYSA-N
XLogP5.17
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 18579248
2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18579243
N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579272
N-(2-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151609
N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 22424007
N-(2-ethoxyphenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560303
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 18560240
N-(2-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 20882268
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151607
ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843128
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603
N-(2-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 16832645) is ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1.
What is the InChIKey of ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WJSDFAOBPQKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-33-25(32)17-11-5-7-13-19(17)27-21(30)15-35-26-28-22-18-12-6-8-14-20(18)34-23(22)24(31)29(26)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10,15H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 16832645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).