1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione

C23H27N3O4S — CID 22428414

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCCCC3)c2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-15-16(2)31-22-20(15)21(28)26(17-9-8-10-18(13-17)30-3)23(29)25(22)14-19(27)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12,14H2,1-3H3
InChIKeyMCSUGEUIBODBNU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione

1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 22428414) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID22428414
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCCCC3)c2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-15-16(2)31-22-20(15)21(28)26(17-9-8-10-18(13-17)30-3)23(29)25(22)14-19(27)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12,14H2,1-3H3
InChIKeyMCSUGEUIBODBNU-UHFFFAOYSA-N
XLogP3.24
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-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

5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 39313999
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 3539423
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22428494
3-(4-methoxyphenyl)-6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-2,4-dione
CID 71956372
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
N-(5-chloro-2-methoxyphenyl)-2-[5,6-dimethyl-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-1-yl]acetamide
CID 22428477
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 15996141
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-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (CID 22428414) is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCCCC3)c2=O)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MCSUGEUIBODBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-16(2)31-22-20(15)21(28)26(17-9-8-10-18(13-17)30-3)23(29)25(22)14-19(27)24-11-6-4-5-7-12-24/h8-10,13H,4-7,11-12,14H2,1-3H3.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22428414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).