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

C15H12N4O4S2 — CID 55372907

IUPACN-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4S2/c1-9-16-14-12(6-7-24-14)15(21)18(9)17-13(20)8-25-11-4-2-10(3-5-11)19(22)23/h2-7H,8H2,1H3,(H,17,20)
InChIKeyDTYOZFYFKLXBDM-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.54
Rot. Bonds5

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

N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 55372907) has the molecular formula C15H12N4O4S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID55372907
Molecular FormulaC15H12N4O4S2
Molecular Weight376.42 g/mol
Exact Mass376.03
IUPAC NameN-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O4S2/c1-9-16-14-12(6-7-24-14)15(21)18(9)17-13(20)8-25-11-4-2-10(3-5-11)19(22)23/h2-7H,8H2,1H3,(H,17,20)
InChIKeyDTYOZFYFKLXBDM-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide (CID 55372907) is N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide is Cc1nc2sccc2c(=O)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is DTYOZFYFKLXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S2/c1-9-16-14-12(6-7-24-14)15(21)18(9)17-13(20)8-25-11-4-2-10(3-5-11)19(22)23/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 376.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 55372907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).