N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide

C26H27N3O5S — CID 22428193

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-17-6-4-5-7-19(17)15-28-20-11-13-35-24(20)25(31)29(26(28)32)16-23(30)27-12-10-18-8-9-21(33-2)22(14-18)34-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,27,30)
InChIKeyCVTTXXQSAHMZIK-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.96
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide (PubChem CID 22428193) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
PubChem CID22428193
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-17-6-4-5-7-19(17)15-28-20-11-13-35-24(20)25(31)29(26(28)32)16-23(30)27-12-10-18-8-9-21(33-2)22(14-18)34-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,27,30)
InChIKeyCVTTXXQSAHMZIK-UHFFFAOYSA-N
XLogP2.96
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486494
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-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50925785
2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50925771
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925514
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]thieno[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 6619256
2-(3-benzyl-6-chloro-2,4-dioxoquinazolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22429536
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922848
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 46923078
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
CID 46923527
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246592

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide (CID 22428193) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide is COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
The InChIKey is CVTTXXQSAHMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17-6-4-5-7-19(17)15-28-20-11-13-35-24(20)25(31)29(26(28)32)16-23(30)27-12-10-18-8-9-21(33-2)22(14-18)34-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 22428193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).