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

C16H14N4O4S2 — CID 35960752

IUPACN-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C16H14N4O4S2/c1-9-7-10(20(23)24)3-4-12(9)17-13(21)8-26-16-18-14-11(5-6-25-14)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeySIJZMPGDMRRFMI-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.94
Rot. Bonds5

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

N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 35960752) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID35960752
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2sccc2c(=O)n1C
InChIInChI=1S/C16H14N4O4S2/c1-9-7-10(20(23)24)3-4-12(9)17-13(21)8-26-16-18-14-11(5-6-25-14)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21)
InChIKeySIJZMPGDMRRFMI-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

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35772849
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
N-(3-fluoro-4-methylphenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772903
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)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35772750
N-(4-bromophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772686
N-(2-chloro-4-nitrophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40948343
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 8980185
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 35772920
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 16958987

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 35960752) is N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2sccc2c(=O)n1C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SIJZMPGDMRRFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c1-9-7-10(20(23)24)3-4-12(9)17-13(21)8-26-16-18-14-11(5-6-25-14)15(22)19(16)2/h3-7H,8H2,1-2H3,(H,17,21).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-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-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 35960752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).