5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine

C15H14N4O2S2 — CID 56563656

IUPAC5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCc3ccccc3[N+](=O)[O-])nc(N)c2c1C
InChIInChI=1S/C15H14N4O2S2/c1-8-9(2)23-14-12(8)13(16)17-15(18-14)22-7-10-5-3-4-6-11(10)19(20)21/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyBDCANQXPFWFBRX-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.09
Rot. Bonds4

About 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 56563656) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID56563656
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCc3ccccc3[N+](=O)[O-])nc(N)c2c1C
InChIInChI=1S/C15H14N4O2S2/c1-8-9(2)23-14-12(8)13(16)17-15(18-14)22-7-10-5-3-4-6-11(10)19(20)21/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyBDCANQXPFWFBRX-UHFFFAOYSA-N
XLogP4.09
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.09
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

5,6-dimethyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
CID 169049669
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 27355182
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43056130
5,6-dimethyl-2-(2-methylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
CID 650599
2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 4255605
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(benzylcarbamoyl)acetamide
CID 55572015
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
2-[(2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 61025722
4-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-methylbutan-2-ol
CID 111537082

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine (CID 56563656) is 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(SCc3ccccc3[N+](=O)[O-])nc(N)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BDCANQXPFWFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-8-9(2)23-14-12(8)13(16)17-15(18-14)22-7-10-5-3-4-6-11(10)19(20)21/h3-6H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 346.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 56563656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).