1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione

C17H18N2O2S — CID 6486275

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2sccc2n(Cc2cc(C)ccc2C)c1=O
InChIInChI=1S/C17H18N2O2S/c1-4-18-16(20)15-14(7-8-22-15)19(17(18)21)10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3
InChIKeyYAISGCWOUWPUBW-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.91
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione

1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486275) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486275
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2sccc2n(Cc2cc(C)ccc2C)c1=O
InChIInChI=1S/C17H18N2O2S/c1-4-18-16(20)15-14(7-8-22-15)19(17(18)21)10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3
InChIKeyYAISGCWOUWPUBW-UHFFFAOYSA-N
XLogP2.91
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione (CID 6486275) is 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione is CCn1c(=O)c2sccc2n(Cc2cc(C)ccc2C)c1=O.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YAISGCWOUWPUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-18-16(20)15-14(7-8-22-15)19(17(18)21)10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 314.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).