2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H23N3O3S2 — CID 75285880

IUPAC2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)N(CCc3cccs3)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-4-6-16(7-5-15)13-23-19(26)14-25-18-9-12-30-20(18)21(27)24(22(25)28)10-8-17-3-2-11-29-17/h2-7,9,11-12,18,20H,8,10,13-14H2,1H3,(H,23,26)
InChIKeyUPSFBTPENGFZPB-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.18
Rot. Bonds7

About 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 75285880) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID75285880
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)N(CCc3cccs3)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-4-6-16(7-5-15)13-23-19(26)14-25-18-9-12-30-20(18)21(27)24(22(25)28)10-8-17-3-2-11-29-17/h2-7,9,11-12,18,20H,8,10,13-14H2,1H3,(H,23,26)
InChIKeyUPSFBTPENGFZPB-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 75285886
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 75285882
6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 73215840
N-[(4-methylphenyl)methyl]-5-thiophen-2-ylpentanamide
CID 4290554
2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 75286078
N-[(2-chlorophenyl)methyl]-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75256180
N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408
N-[(4-methylphenyl)methyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 26512957
2-[(4-methylphenyl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 46571619
2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 5012842
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 73328133
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 75285880) is 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)N(CCc3cccs3)C(=O)C3SC=CC32)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is UPSFBTPENGFZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15-4-6-16(7-5-15)13-23-19(26)14-25-18-9-12-30-20(18)21(27)24(22(25)28)10-8-17-3-2-11-29-17/h2-7,9,11-12,18,20H,8,10,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 75285880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).