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

C19H20N4O3S2 — CID 7362605

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H20N4O3S2/c1-9-6-7-14(23(25)26)17(10(9)2)22-15(24)8-27-18-16-11(3)12(4)28-19(16)21-13(5)20-18/h6-7H,8H2,1-5H3,(H,22,24)
InChIKeyGHQDOIZWHYCLFH-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.87
Rot. Bonds5

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

N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 7362605) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID7362605
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H20N4O3S2/c1-9-6-7-14(23(25)26)17(10(9)2)22-15(24)8-27-18-16-11(3)12(4)28-19(16)21-13(5)20-18/h6-7H,8H2,1-5H3,(H,22,24)
InChIKeyGHQDOIZWHYCLFH-UHFFFAOYSA-N
XLogP4.87
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.87
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-(4,5-dimethyl-2-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362771
N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7885753
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
N-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
N-(2-iodophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41213688
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137192
2-phenyl-N-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]acetamide
CID 16567188
N-[4-(difluoromethoxy)phenyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362656
N-[(2,4-dimethylphenyl)carbamoyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362604
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362661

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 7362605) is N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c2c(C)c(C)sc2n1.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is GHQDOIZWHYCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-9-6-7-14(23(25)26)17(10(9)2)22-15(24)8-27-18-16-11(3)12(4)28-19(16)21-13(5)20-18/h6-7H,8H2,1-5H3,(H,22,24).
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 416.53 g/mol, XLogP of 4.87, 5 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-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 7362605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).