N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C17H16N4O4S — CID 23410167

IUPACN-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2nc(C)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1C
InChIInChI=1S/C17H16N4O4S/c1-9-10(2)26-16-15(9)17(23)20(11(3)18-16)8-14(22)19-12-5-4-6-13(7-12)21(24)25/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeySEYLPJAFOSCITE-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.93
Rot. Bonds4

About N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 23410167) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID23410167
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2nc(C)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1C
InChIInChI=1S/C17H16N4O4S/c1-9-10(2)26-16-15(9)17(23)20(11(3)18-16)8-14(22)19-12-5-4-6-13(7-12)21(24)25/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeySEYLPJAFOSCITE-UHFFFAOYSA-N
XLogP2.93
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dimethylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409147
N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410121
N-(4-cyanophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39159271
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
N-(2-methyl-6-propan-2-ylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410218
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 28528656
2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide
CID 41157780
N-(2-methylpropyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410676
N-(furan-2-ylmethyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410275
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-(3-nitrophenyl)acetamide
CID 39768144
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide
CID 26574704

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 23410167) is N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2nc(C)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c2c1C.
What is the InChIKey of N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is SEYLPJAFOSCITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-10(2)26-16-15(9)17(23)20(11(3)18-16)8-14(22)19-12-5-4-6-13(7-12)21(24)25/h4-7H,8H2,1-3H3,(H,19,22).
What are the key properties of N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 372.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 23410167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).