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

C13H9BrN2O3S — CID 11544874

IUPAC1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O
InChIInChI=1S/C13H9BrN2O3S/c14-9-3-1-2-8(6-9)7-15-10-4-5-20-11(10)12(17)16(19)13(15)18/h1-6,19H,7H2
InChIKeyPQMKWCXPDVYJFT-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.27
Rot. Bonds2

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

1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 11544874) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
PubChem CID11544874
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O
InChIInChI=1S/C13H9BrN2O3S/c14-9-3-1-2-8(6-9)7-15-10-4-5-20-11(10)12(17)16(19)13(15)18/h1-6,19H,7H2
InChIKeyPQMKWCXPDVYJFT-UHFFFAOYSA-N
XLogP2.27
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
1-(3-Bromo-benzyl)-3-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486594
3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2117383
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299
1-(4-Bromo-benzyl)-3-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486595
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(2-phenylethyl)pentanamide
CID 16193063
1-Benzyl-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486271
1-Benzyl-3-(3-methoxy-propyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486358
3-Methyl-1-(4-vinyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486591
1-Benzyl-3-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486593
3-(3-Methoxy-propyl)-1-(4-vinyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486356
3-Benzyl-1-[(4-bromophenyl)methyl]-2,2-dioxo-thieno[3,2-c][1,2,6]thiadiazin-4-one
CID 44452459

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione (CID 11544874) is 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PQMKWCXPDVYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c14-9-3-1-2-8(6-9)7-15-10-4-5-20-11(10)12(17)16(19)13(15)18/h1-6,19H,7H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione?
1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 353.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11544874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).