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

C28H32N4O6S — CID 73328133

IUPAC2-[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
SMILESCCc1ccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C28H32N4O6S/c1-4-18-5-8-20(9-6-18)30-25(34)17-31-21-12-14-39-26(21)27(35)32(28(31)36)16-24(33)29-13-11-19-7-10-22(37-2)23(15-19)38-3/h5-10,12,14-15,21,26H,4,11,13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyYCULMVAEKOHVSR-UHFFFAOYSA-N
MW552.65 g/mol
LogP2.83
Rot. Bonds11

About 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

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 (PubChem CID 73328133) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID73328133
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name2-[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
SMILESCCc1ccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)C3SC=CC32)cc1
InChIInChI=1S/C28H32N4O6S/c1-4-18-5-8-20(9-6-18)30-25(34)17-31-21-12-14-39-26(21)27(35)32(28(31)36)16-24(33)29-13-11-19-7-10-22(37-2)23(15-19)38-3/h5-10,12,14-15,21,26H,4,11,13,16-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyYCULMVAEKOHVSR-UHFFFAOYSA-N
XLogP2.83
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75286016
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138589
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 16807279
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255377
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
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
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40824439
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17401180
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953679
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98175781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)C3SC=CC32)cc1.
What is the InChIKey of 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?
The InChIKey is YCULMVAEKOHVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-4-18-5-8-20(9-6-18)30-25(34)17-31-21-12-14-39-26(21)27(35)32(28(31)36)16-24(33)29-13-11-19-7-10-22(37-2)23(15-19)38-3/h5-10,12,14-15,21,26H,4,11,13,16-17H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 552.65 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73328133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).