3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

C15H14N2O2S — CID 75286347

IUPAC3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(CN2C(=O)N=C3C=CSC3C2=O)cc1C
InChIInChI=1S/C15H14N2O2S/c1-9-3-4-11(7-10(9)2)8-17-14(18)13-12(5-6-20-13)16-15(17)19/h3-7,13H,8H2,1-2H3
InChIKeyOPZKVMBSUMIIAP-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.84
Rot. Bonds2

About 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75286347) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75286347
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(CN2C(=O)N=C3C=CSC3C2=O)cc1C
InChIInChI=1S/C15H14N2O2S/c1-9-3-4-11(7-10(9)2)8-17-14(18)13-12(5-6-20-13)16-15(17)19/h3-7,13H,8H2,1-2H3
InChIKeyOPZKVMBSUMIIAP-UHFFFAOYSA-N
XLogP2.84
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (CID 75286347) is 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(CN2C(=O)N=C3C=CSC3C2=O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OPZKVMBSUMIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-3-4-11(7-10(9)2)8-17-14(18)13-12(5-6-20-13)16-15(17)19/h3-7,13H,8H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 286.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75286347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).