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

C20H22BrN3O2S — CID 23410605

IUPAC2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCc1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-4-15-17(13-7-9-14(21)10-8-13)18-19(27-15)22-12-24(20(18)26)11-16(25)23(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyXYDJQVHOTKADNV-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.32
Rot. Bonds6

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

2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 23410605) 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,N-diethylacetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
PubChem CID23410605
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,N-diethylacetamide
SMILESCCc1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-4-15-17(13-7-9-14(21)10-8-13)18-19(27-15)22-12-24(20(18)26)11-16(25)23(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyXYDJQVHOTKADNV-UHFFFAOYSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
CID 23411731
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-butylacetamide
CID 23410646
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
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 23411006
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-nitrophenyl)acetamide
CID 23409566
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 23410152
5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23411459

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide (CID 23410605) is 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide is CCc1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The InChIKey is XYDJQVHOTKADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-4-15-17(13-7-9-14(21)10-8-13)18-19(27-15)22-12-24(20(18)26)11-16(25)23(5-2)6-3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide?
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 448.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 23410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).