3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C20H15N3O3S2 — CID 36982119

IUPAC3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C20H15N3O3S2/c1-22-19(24)16-11-17(14-5-3-2-4-6-14)28-18(16)21-20(22)27-12-13-7-9-15(10-8-13)23(25)26/h2-11H,12H2,1H3
InChIKeyNNYALLXWVQIOPK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.86
Rot. Bonds5

About 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 36982119) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID36982119
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C20H15N3O3S2/c1-22-19(24)16-11-17(14-5-3-2-4-6-14)28-18(16)21-20(22)27-12-13-7-9-15(10-8-13)23(25)26/h2-11H,12H2,1H3
InChIKeyNNYALLXWVQIOPK-UHFFFAOYSA-N
XLogP4.86
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
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

3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411098
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190215
3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
CID 7453956
3-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 42892449
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 35772636
N-(furan-2-ylmethyl)-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2567762
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-methyl-2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 29384962
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 36982119) is 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NNYALLXWVQIOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-22-19(24)16-11-17(14-5-3-2-4-6-14)28-18(16)21-20(22)27-12-13-7-9-15(10-8-13)23(25)26/h2-11H,12H2,1H3.
What are the key properties of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 36982119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).