ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C23H18N4O6S — CID 40913683

IUPACethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C23H18N4O6S/c1-2-33-23(30)16-8-3-4-9-18(16)25-19(28)11-26-13-24-21-20(22(26)29)17(12-34-21)14-6-5-7-15(10-14)27(31)32/h3-10,12-13H,2,11H2,1H3,(H,25,28)
InChIKeyHKWYMDUDHKAVMT-UHFFFAOYSA-N
MW478.49 g/mol
LogP3.85
Rot. Bonds7

About ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40913683) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40913683
Molecular FormulaC23H18N4O6S
Molecular Weight478.49 g/mol
Exact Mass478.09
IUPAC Nameethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C23H18N4O6S/c1-2-33-23(30)16-8-3-4-9-18(16)25-19(28)11-26-13-24-21-20(22(26)29)17(12-34-21)14-6-5-7-15(10-14)27(31)32/h3-10,12-13H,2,11H2,1H3,(H,25,28)
InChIKeyHKWYMDUDHKAVMT-UHFFFAOYSA-N
XLogP3.85
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913571
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640
N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1182114
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 40915700
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-naphthalen-1-ylacetamide
CID 992980
N-(2-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595306
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 1078323
N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7697053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40913683) is ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O.
What is the InChIKey of ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is HKWYMDUDHKAVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-2-33-23(30)16-8-3-4-9-18(16)25-19(28)11-26-13-24-21-20(22(26)29)17(12-34-21)14-6-5-7-15(10-14)27(31)32/h3-10,12-13H,2,11H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 478.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40913683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).