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

C18H18N4O4S — CID 7885753

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1C
InChIInChI=1S/C18H18N4O4S/c1-9-5-6-13(22(25)26)16(10(9)2)20-14(23)7-21-8-19-17-15(18(21)24)11(3)12(4)27-17/h5-6,8H,7H2,1-4H3,(H,20,23)
InChIKeyNCQJAZJYNZXKJW-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.24
Rot. Bonds4

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

N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 7885753) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID7885753
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1C
InChIInChI=1S/C18H18N4O4S/c1-9-5-6-13(22(25)26)16(10(9)2)20-14(23)7-21-8-19-17-15(18(21)24)11(3)12(4)27-17/h5-6,8H,7H2,1-4H3,(H,20,23)
InChIKeyNCQJAZJYNZXKJW-UHFFFAOYSA-N
XLogP3.24
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.24
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-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362605
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208174
2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 39164641
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 1078247
N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35777806
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 7885753) is N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1C.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is NCQJAZJYNZXKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-9-5-6-13(22(25)26)16(10(9)2)20-14(23)7-21-8-19-17-15(18(21)24)11(3)12(4)27-17/h5-6,8H,7H2,1-4H3,(H,20,23).
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 386.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 7885753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).