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

C16H14N4O4S2 — CID 33336502

IUPACN-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S2/c1-9-3-4-10(7-12(9)20(23)24)17-13(21)8-26-16-18-11-5-6-25-14(11)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeyACCVLWHLOMJYDN-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.94
Rot. Bonds5

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

N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 33336502) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID33336502
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S2/c1-9-3-4-10(7-12(9)20(23)24)17-13(21)8-26-16-18-11-5-6-25-14(11)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeyACCVLWHLOMJYDN-UHFFFAOYSA-N
XLogP2.94
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.94
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-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46666436
N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 46661567
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46661021
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55460057
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46661227
N-(3-fluoro-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922012
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3135779
2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1300419
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35199228

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 33336502) is N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ACCVLWHLOMJYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c1-9-3-4-10(7-12(9)20(23)24)17-13(21)8-26-16-18-11-5-6-25-14(11)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 390.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 33336502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).