3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

C19H15BrN2O3S3 — CID 24578027

IUPAC3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)c23)s1
InChIInChI=1S/C19H15BrN2O3S3/c1-12-2-7-16(27-12)15-10-26-18-17(15)19(23)22(11-21-18)8-9-28(24,25)14-5-3-13(20)4-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyFKHYIVWNMCAVOV-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.73
Rot. Bonds5

About 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 24578027) has the molecular formula C19H15BrN2O3S3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID24578027
Molecular FormulaC19H15BrN2O3S3
Molecular Weight495.45 g/mol
Exact Mass493.94
IUPAC Name3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)c23)s1
InChIInChI=1S/C19H15BrN2O3S3/c1-12-2-7-16(27-12)15-10-26-18-17(15)19(23)22(11-21-18)8-9-28(24,25)14-5-3-13(20)4-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyFKHYIVWNMCAVOV-UHFFFAOYSA-N
XLogP4.73
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 25489074
3-[2-(4-fluorophenoxy)ethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646478
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646514
N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
CID 24578383
2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7646414
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8782381
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7646454
N-(3-methylbutylcarbamoyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782369
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 24578027) is 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)c23)s1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FKHYIVWNMCAVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S3/c1-12-2-7-16(27-12)15-10-26-18-17(15)19(23)22(11-21-18)8-9-28(24,25)14-5-3-13(20)4-6-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 495.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24578027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).