1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione

C14H11BrN2O2S — CID 6486594

IUPAC1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2sccc2n(Cc2cccc(Br)c2)c1=O
InChIInChI=1S/C14H11BrN2O2S/c1-16-13(18)12-11(5-6-20-12)17(14(16)19)8-9-3-2-4-10(15)7-9/h2-7H,8H2,1H3
InChIKeyVKMIZBKNSKTPBN-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.57
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione

1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486594) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486594
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2sccc2n(Cc2cccc(Br)c2)c1=O
InChIInChI=1S/C14H11BrN2O2S/c1-16-13(18)12-11(5-6-20-12)17(14(16)19)8-9-3-2-4-10(15)7-9/h2-7H,8H2,1H3
InChIKeyVKMIZBKNSKTPBN-UHFFFAOYSA-N
XLogP2.57
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione (CID 6486594) is 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2sccc2n(Cc2cccc(Br)c2)c1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VKMIZBKNSKTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c1-16-13(18)12-11(5-6-20-12)17(14(16)19)8-9-3-2-4-10(15)7-9/h2-7H,8H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione?
1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 351.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).