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

C15H12N4O4S2 — CID 35772849

IUPAC2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sccc2c1=O
InChIInChI=1S/C15H12N4O4S2/c1-18-14(21)9-6-7-24-13(9)17-15(18)25-8-12(20)16-10-4-2-3-5-11(10)19(22)23/h2-7H,8H2,1H3,(H,16,20)
InChIKeyCGVCWMJSZLBNIE-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.63
Rot. Bonds5

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

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 35772849) has the molecular formula C15H12N4O4S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID35772849
Molecular FormulaC15H12N4O4S2
Molecular Weight376.42 g/mol
Exact Mass376.03
IUPAC Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sccc2c1=O
InChIInChI=1S/C15H12N4O4S2/c1-18-14(21)9-6-7-24-13(9)17-15(18)25-8-12(20)16-10-4-2-3-5-11(10)19(22)23/h2-7H,8H2,1H3,(H,16,20)
InChIKeyCGVCWMJSZLBNIE-UHFFFAOYSA-N
XLogP2.63
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.63
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

N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35960752
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
N-(4-bromophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772686
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35199228
N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3953213
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30173583
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112785254
N-(3-fluoro-4-methylphenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772903

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 35772849) is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sccc2c1=O.
What is the InChIKey of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is CGVCWMJSZLBNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S2/c1-18-14(21)9-6-7-24-13(9)17-15(18)25-8-12(20)16-10-4-2-3-5-11(10)19(22)23/h2-7H,8H2,1H3,(H,16,20).
What are the key properties of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 376.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 35772849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).