3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C17H17N3O3S2 — CID 46623436

IUPAC3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC(C)c3cccc([N+](=O)[O-])c3)n(C)c(=O)c2c1C
InChIInChI=1S/C17H17N3O3S2/c1-9-10(2)24-15-14(9)16(21)19(4)17(18-15)25-11(3)12-6-5-7-13(8-12)20(22)23/h5-8,11H,1-4H3
InChIKeyCCBLCVBZXFEMHY-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.37
Rot. Bonds4

About 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 46623436) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID46623436
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC(C)c3cccc([N+](=O)[O-])c3)n(C)c(=O)c2c1C
InChIInChI=1S/C17H17N3O3S2/c1-9-10(2)24-15-14(9)16(21)19(4)17(18-15)25-11(3)12-6-5-7-13(8-12)20(22)23/h5-8,11H,1-4H3
InChIKeyCCBLCVBZXFEMHY-UHFFFAOYSA-N
XLogP4.37
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.37
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

4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 9334512
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 86997410
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 46623436) is 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SC(C)c3cccc([N+](=O)[O-])c3)n(C)c(=O)c2c1C.
What is the InChIKey of 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CCBLCVBZXFEMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-9-10(2)24-15-14(9)16(21)19(4)17(18-15)25-11(3)12-6-5-7-13(8-12)20(22)23/h5-8,11H,1-4H3.
What are the key properties of 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46623436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).