3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C15H13BrN2OS — CID 82027815

IUPAC3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1CCBr
InChIInChI=1S/C15H13BrN2OS/c1-10-17-14-13(15(19)18(10)8-7-16)12(9-20-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyYOXDXANDRPFCEP-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.83
Rot. Bonds3

About 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 82027815) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID82027815
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1CCBr
InChIInChI=1S/C15H13BrN2OS/c1-10-17-14-13(15(19)18(10)8-7-16)12(9-20-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyYOXDXANDRPFCEP-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2237864
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18272910
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656
(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9465469

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 82027815) is 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1nc2scc(-c3ccccc3)c2c(=O)n1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YOXDXANDRPFCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-10-17-14-13(15(19)18(10)8-7-16)12(9-20-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 349.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82027815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).