2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide

C20H22BrN3O2S — CID 23410646

IUPAC2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1cnc2sc(CC)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H22BrN3O2S/c1-3-5-10-22-16(25)11-24-12-23-19-18(20(24)26)17(15(4-2)27-19)13-6-8-14(21)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,25)
InChIKeyBXXVXSFOCQUBJG-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.37
Rot. Bonds7

About 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide (PubChem CID 23410646) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
PubChem CID23410646
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cn1cnc2sc(CC)c(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C20H22BrN3O2S/c1-3-5-10-22-16(25)11-24-12-23-19-18(20(24)26)17(15(4-2)27-19)13-6-8-14(21)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,25)
InChIKeyBXXVXSFOCQUBJG-UHFFFAOYSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-acetyl-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetohydrazide
CID 23410252
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butan-2-ylacetamide
CID 23410685
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
CID 23410605
5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
CID 23411731
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528240
N-(4-anilinophenyl)-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410034
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 23409364
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide
CID 23409566
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 23410152
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 23409468
2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 23410526
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 23411006

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide (CID 23410646) is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide is CCCCNC(=O)Cn1cnc2sc(CC)c(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide?
The InChIKey is BXXVXSFOCQUBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-3-5-10-22-16(25)11-24-12-23-19-18(20(24)26)17(15(4-2)27-19)13-6-8-14(21)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,25).
What are the key properties of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide?
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide has a molecular weight of 448.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide is sourced from PubChem (CID 23410646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).