3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H20N2O2S2 — CID 10296489

IUPAC3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCSc1ccc(CC#Cc2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)cc1
InChIInChI=1S/C24H20N2O2S2/c1-25-23-21(22(27)26(24(25)28)16-18-7-4-3-5-8-18)15-20(30-23)10-6-9-17-11-13-19(29-2)14-12-17/h3-5,7-8,11-15H,9,16H2,1-2H3
InChIKeyWCULNJIFORQGOK-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.13
Rot. Bonds4

About 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione

3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10296489) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10296489
Molecular FormulaC24H20N2O2S2
Molecular Weight432.57 g/mol
Exact Mass432.10
IUPAC Name3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCSc1ccc(CC#Cc2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)cc1
InChIInChI=1S/C24H20N2O2S2/c1-25-23-21(22(27)26(24(25)28)16-18-7-4-3-5-8-18)15-20(30-23)10-6-9-17-11-13-19(29-2)14-12-17/h3-5,7-8,11-15H,9,16H2,1-2H3
InChIKeyWCULNJIFORQGOK-UHFFFAOYSA-N
XLogP4.13
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10296489) is 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione is CSc1ccc(CC#Cc2cc3c(=O)n(Cc4ccccc4)c(=O)n(C)c3s2)cc1.
What is the InChIKey of 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WCULNJIFORQGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c1-25-23-21(22(27)26(24(25)28)16-18-7-4-3-5-8-18)15-20(30-23)10-6-9-17-11-13-19(29-2)14-12-17/h3-5,7-8,11-15H,9,16H2,1-2H3.
What are the key properties of 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 432.57 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).