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

C16H14N4O4S2 — CID 35199228

IUPAC2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccsc2c1=O
InChIInChI=1S/C16H14N4O4S2/c1-2-19-15(22)14-11(7-8-25-14)18-16(19)26-9-13(21)17-10-5-3-4-6-12(10)20(23)24/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyJDBWVMBQLPMMMB-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.12
Rot. Bonds6

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

2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 35199228) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID35199228
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC Name2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccsc2c1=O
InChIInChI=1S/C16H14N4O4S2/c1-2-19-15(22)14-11(7-8-25-14)18-16(19)26-9-13(21)17-10-5-3-4-6-12(10)20(23)24/h3-8H,2,9H2,1H3,(H,17,21)
InChIKeyJDBWVMBQLPMMMB-UHFFFAOYSA-N
XLogP3.12
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.12
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

2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35772849
methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 46921523
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35215193
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35201013
methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3583631

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 35199228) is 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccsc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is JDBWVMBQLPMMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c1-2-19-15(22)14-11(7-8-25-14)18-16(19)26-9-13(21)17-10-5-3-4-6-12(10)20(23)24/h3-8H,2,9H2,1H3,(H,17,21).
What are the key properties of 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 390.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 35199228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).