4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C19H15FN2OS3 — CID 4850550

IUPAC4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCCOc2ccc(F)cc2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C19H15FN2OS3/c1-12-21-18(25-10-8-23-14-6-4-13(20)5-7-14)17-15(11-26-19(17)22-12)16-3-2-9-24-16/h2-7,9,11H,8,10H2,1H3
InChIKeyJBGROCIXGCMAAN-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.04
Rot. Bonds6

About 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine

4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 4850550) has the molecular formula C19H15FN2OS3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID4850550
Molecular FormulaC19H15FN2OS3
Molecular Weight402.54 g/mol
Exact Mass402.03
IUPAC Name4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCCOc2ccc(F)cc2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C19H15FN2OS3/c1-12-21-18(25-10-8-23-14-6-4-13(20)5-7-14)17-15(11-26-19(17)22-12)16-3-2-9-24-16/h2-7,9,11H,8,10H2,1H3
InChIKeyJBGROCIXGCMAAN-UHFFFAOYSA-N
XLogP6.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 4850550) is 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine is Cc1nc(SCCOc2ccc(F)cc2)c2c(-c3cccs3)csc2n1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is JBGROCIXGCMAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2OS3/c1-12-21-18(25-10-8-23-14-6-4-13(20)5-7-14)17-15(11-26-19(17)22-12)16-3-2-9-24-16/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 402.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethylsulfanyl]-2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 4850550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).