2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C26H26N2O2S2 — CID 40914188

IUPAC2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCCCOc2ccc(C)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H26N2O2S2/c1-3-15-28-25(29)23-22(20-9-5-4-6-10-20)18-32-24(23)27-26(28)31-17-8-7-16-30-21-13-11-19(2)12-14-21/h3-6,9-14,18H,1,7-8,15-17H2,2H3
InChIKeyDPEDINLMHOUDCL-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.57
Rot. Bonds10

About 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40914188) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID40914188
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCCCOc2ccc(C)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H26N2O2S2/c1-3-15-28-25(29)23-22(20-9-5-4-6-10-20)18-32-24(23)27-26(28)31-17-8-7-16-30-21-13-11-19(2)12-14-21/h3-6,9-14,18H,1,7-8,15-17H2,2H3
InChIKeyDPEDINLMHOUDCL-UHFFFAOYSA-N
XLogP6.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4568564
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 35150549
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
1,3-dimethyl-6-[[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576306
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36572282
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 40914188) is 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCCCCOc2ccc(C)cc2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DPEDINLMHOUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-3-15-28-25(29)23-22(20-9-5-4-6-10-20)18-32-24(23)27-26(28)31-17-8-7-16-30-21-13-11-19(2)12-14-21/h3-6,9-14,18H,1,7-8,15-17H2,2H3.
What are the key properties of 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 462.64 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40914188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).