4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C16H15N3O3S2 — CID 31667279

IUPAC4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C16H15N3O3S2/c1-9-10(2)24-16-14(9)15(17-8-18-16)23-7-11-6-12(19(20)21)4-5-13(11)22-3/h4-6,8H,7H2,1-3H3
InChIKeyXFYNPMCQWJEFDU-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.52
Rot. Bonds5

About 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 31667279) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID31667279
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C16H15N3O3S2/c1-9-10(2)24-16-14(9)15(17-8-18-16)23-7-11-6-12(19(20)21)4-5-13(11)22-3/h4-6,8H,7H2,1-3H3
InChIKeyXFYNPMCQWJEFDU-UHFFFAOYSA-N
XLogP4.52
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.52
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

1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2696427
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137192
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 50874203
N-[(2,4-dimethoxyphenyl)methyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 27774376
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 31667279) is 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is COc1ccc([N+](=O)[O-])cc1CSc1ncnc2sc(C)c(C)c12.
What is the InChIKey of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is XFYNPMCQWJEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-9-10(2)24-16-14(9)15(17-8-18-16)23-7-11-6-12(19(20)21)4-5-13(11)22-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 361.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 31667279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).