1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione

C22H26N2O4S — CID 15989011

IUPAC1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-7-28-16-10-8-15(9-11-16)24-19(26)18-13(2)14(3)29-20(18)23(21(24)27)12-17(25)22(4,5)6/h8-11H,7,12H2,1-6H3
InChIKeyPPSFUTFQYWAHRG-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.84
Rot. Bonds5

About 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione

1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989011) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15989011
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-7-28-16-10-8-15(9-11-16)24-19(26)18-13(2)14(3)29-20(18)23(21(24)27)12-17(25)22(4,5)6/h8-11H,7,12H2,1-6H3
InChIKeyPPSFUTFQYWAHRG-UHFFFAOYSA-N
XLogP3.84
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide
CID 15989009
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22423501
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 22428388
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 5065313
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 15996141
3-(3,4-dichlorophenyl)-1-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15989345
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 22428414
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (CID 15989011) is 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)C(C)(C)C)c2=O)cc1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PPSFUTFQYWAHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-7-28-16-10-8-15(9-11-16)24-19(26)18-13(2)14(3)29-20(18)23(21(24)27)12-17(25)22(4,5)6/h8-11H,7,12H2,1-6H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 414.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-3-(4-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).