3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one

C21H30N4O2S — CID 39111408

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCCC3)n(CC(=O)N3CCCCCC3)c(=O)c2c1C
InChIInChI=1S/C21H30N4O2S/c1-15-16(2)28-20-19(15)21(27)25(17(22-20)13-23-9-7-8-10-23)14-18(26)24-11-5-3-4-6-12-24/h3-14H2,1-2H3
InChIKeyOLCFKLZRGUHFRW-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.07
Rot. Bonds4

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 39111408) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID39111408
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCCC3)n(CC(=O)N3CCCCCC3)c(=O)c2c1C
InChIInChI=1S/C21H30N4O2S/c1-15-16(2)28-20-19(15)21(27)25(17(22-20)13-23-9-7-8-10-23)14-18(26)24-11-5-3-4-6-12-24/h3-14H2,1-2H3
InChIKeyOLCFKLZRGUHFRW-UHFFFAOYSA-N
XLogP3.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036
propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111553
3-[2-(azepan-1-yl)-2-oxoethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23410604
butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111542
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 39110468
N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 39110764
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 39112266
ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 39110590
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453906
3-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112122
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one (CID 39111408) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCCC3)n(CC(=O)N3CCCCCC3)c(=O)c2c1C.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OLCFKLZRGUHFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-15-16(2)28-20-19(15)21(27)25(17(22-20)13-23-9-7-8-10-23)14-18(26)24-11-5-3-4-6-12-24/h3-14H2,1-2H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.56 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39111408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).