2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

C17H17ClN2O2S2 — CID 55574766

IUPAC2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCCCOc2ccc(Cl)cc2)nc2ccsc2c1=O
InChIInChI=1S/C17H17ClN2O2S2/c1-2-20-16(21)15-14(8-11-23-15)19-17(20)24-10-3-9-22-13-6-4-12(18)5-7-13/h4-8,11H,2-3,9-10H2,1H3
InChIKeySFBQYUJTBNLHEU-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.69
Rot. Bonds7

About 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 55574766) has the molecular formula C17H17ClN2O2S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID55574766
Molecular FormulaC17H17ClN2O2S2
Molecular Weight380.92 g/mol
Exact Mass380.04
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCCCOc2ccc(Cl)cc2)nc2ccsc2c1=O
InChIInChI=1S/C17H17ClN2O2S2/c1-2-20-16(21)15-14(8-11-23-15)19-17(20)24-10-3-9-22-13-6-4-12(18)5-7-13/h4-8,11H,2-3,9-10H2,1H3
InChIKeySFBQYUJTBNLHEU-UHFFFAOYSA-N
XLogP4.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.69
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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Related Compounds

3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 35200691
3-ethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200708
3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200083
1-[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 38663357
2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 122131951
3-ethyl-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35221181
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 46567854
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53366563
3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35206896
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567859

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 55574766) is 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCCCOc2ccc(Cl)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is SFBQYUJTBNLHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S2/c1-2-20-16(21)15-14(8-11-23-15)19-17(20)24-10-3-9-22-13-6-4-12(18)5-7-13/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 380.92 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55574766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).