[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C25H22N2O3S3 — CID 24529548

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Oc4ccc(C5SCCS5)cc4)c(=O)c23)cc1
InChIInChI=1S/C25H22N2O3S3/c1-16-2-4-17(5-3-16)20-14-33-23-22(20)24(29)27(15-26-23)11-10-21(28)30-19-8-6-18(7-9-19)25-31-12-13-32-25/h2-9,14-15,25H,10-13H2,1H3
InChIKeyWFCGPJCMPRTKGZ-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.91
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 24529548) has the molecular formula C25H22N2O3S3 and a molecular weight of 494.66 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID24529548
Molecular FormulaC25H22N2O3S3
Molecular Weight494.66 g/mol
Exact Mass494.08
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Oc4ccc(C5SCCS5)cc4)c(=O)c23)cc1
InChIInChI=1S/C25H22N2O3S3/c1-16-2-4-17(5-3-16)20-14-33-23-22(20)24(29)27(15-26-23)11-10-21(28)30-19-8-6-18(7-9-19)25-31-12-13-32-25/h2-9,14-15,25H,10-13H2,1H3
InChIKeyWFCGPJCMPRTKGZ-UHFFFAOYSA-N
XLogP5.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 24529548) is [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is Cc1ccc(-c2csc3ncn(CCC(=O)Oc4ccc(C5SCCS5)cc4)c(=O)c23)cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is WFCGPJCMPRTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S3/c1-16-2-4-17(5-3-16)20-14-33-23-22(20)24(29)27(15-26-23)11-10-21(28)30-19-8-6-18(7-9-19)25-31-12-13-32-25/h2-9,14-15,25H,10-13H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 494.66 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 24529548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).