3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C24H31N3O3S — CID 75255842

IUPAC3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCCC1CCCCN1C(=O)CN1C(=O)N(Cc2ccc(C)c(C)c2)C(=O)C2SC=CC21
InChIInChI=1S/C24H31N3O3S/c1-4-19-7-5-6-11-25(19)21(28)15-26-20-10-12-31-22(20)23(29)27(24(26)30)14-18-9-8-16(2)17(3)13-18/h8-10,12-13,19-20,22H,4-7,11,14-15H2,1-3H3
InChIKeyHWCQGLTZJYOAAT-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.86
Rot. Bonds5

About 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75255842) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75255842
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCCC1CCCCN1C(=O)CN1C(=O)N(Cc2ccc(C)c(C)c2)C(=O)C2SC=CC21
InChIInChI=1S/C24H31N3O3S/c1-4-19-7-5-6-11-25(19)21(28)15-26-20-10-12-31-22(20)23(29)27(24(26)30)14-18-9-8-16(2)17(3)13-18/h8-10,12-13,19-20,22H,4-7,11,14-15H2,1-3H3
InChIKeyHWCQGLTZJYOAAT-UHFFFAOYSA-N
XLogP3.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione 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

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 80678249
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
1-(2-ethylpiperidin-1-yl)-3-[(4-methylphenyl)methylamino]propan-1-one
CID 109019962
N-(3-bromo-4-methylphenyl)-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113128682
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92887446
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 39954212
1-(2-ethylpiperidin-1-yl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 43958360

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 75255842) is 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is CCC1CCCCN1C(=O)CN1C(=O)N(Cc2ccc(C)c(C)c2)C(=O)C2SC=CC21.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HWCQGLTZJYOAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-19-7-5-6-11-25(19)21(28)15-26-20-10-12-31-22(20)23(29)27(24(26)30)14-18-9-8-16(2)17(3)13-18/h8-10,12-13,19-20,22H,4-7,11,14-15H2,1-3H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 441.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75255842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).