3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C19H15N3O4S3 — CID 60515820

IUPAC3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCOc2ccccc2[N+](=O)[O-])nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H15N3O4S3/c1-21-18(23)16-12(15-7-4-9-27-15)11-29-17(16)20-19(21)28-10-8-26-14-6-3-2-5-13(14)22(24)25/h2-7,9,11H,8,10H2,1H3
InChIKeyXTLXTCXSHWBNKU-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.80
Rot. Bonds7

About 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 60515820) has the molecular formula C19H15N3O4S3 and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID60515820
Molecular FormulaC19H15N3O4S3
Molecular Weight445.55 g/mol
Exact Mass445.02
IUPAC Name3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCOc2ccccc2[N+](=O)[O-])nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H15N3O4S3/c1-21-18(23)16-12(15-7-4-9-27-15)11-29-17(16)20-19(21)28-10-8-26-14-6-3-2-5-13(14)22(24)25/h2-7,9,11H,8,10H2,1H3
InChIKeyXTLXTCXSHWBNKU-UHFFFAOYSA-N
XLogP4.80
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 60515820) is 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCCOc2ccccc2[N+](=O)[O-])nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XTLXTCXSHWBNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S3/c1-21-18(23)16-12(15-7-4-9-27-15)11-29-17(16)20-19(21)28-10-8-26-14-6-3-2-5-13(14)22(24)25/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60515820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).