N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H18N4O5S — CID 40913571

IUPACN-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-2-31-17-8-6-15(7-9-17)24-19(27)11-25-13-23-21-20(22(25)28)18(12-32-21)14-4-3-5-16(10-14)26(29)30/h3-10,12-13H,2,11H2,1H3,(H,24,27)
InChIKeyAWLMUWLQUDDIEH-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.07
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 40913571) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID40913571
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC NameN-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-2-31-17-8-6-15(7-9-17)24-19(27)11-25-13-23-21-20(22(25)28)18(12-32-21)14-4-3-5-16(10-14)26(29)30/h3-10,12-13H,2,11H2,1H3,(H,24,27)
InChIKeyAWLMUWLQUDDIEH-UHFFFAOYSA-N
XLogP4.07
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913683
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913605
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 40915700
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
N-naphthalen-2-yl-2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 40913536
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842662
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 40913571) is N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCOc1ccc(NC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is AWLMUWLQUDDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-2-31-17-8-6-15(7-9-17)24-19(27)11-25-13-23-21-20(22(25)28)18(12-32-21)14-4-3-5-16(10-14)26(29)30/h3-10,12-13H,2,11H2,1H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 450.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 40913571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).