3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C23H22N4O2S2 — CID 55764409

IUPAC3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C23H22N4O2S2/c28-20(27-11-3-1-2-5-18(27)16-7-9-24-10-8-16)13-26-15-25-22-21(23(26)29)17(14-31-22)19-6-4-12-30-19/h4,6-10,12,14-15,18H,1-3,5,11,13H2
InChIKeyIHXIJBFGTNKKML-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.73
Rot. Bonds4

About 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55764409) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID55764409
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C23H22N4O2S2/c28-20(27-11-3-1-2-5-18(27)16-7-9-24-10-8-16)13-26-15-25-22-21(23(26)29)17(14-31-22)19-6-4-12-30-19/h4,6-10,12,14-15,18H,1-3,5,11,13H2
InChIKeyIHXIJBFGTNKKML-UHFFFAOYSA-N
XLogP4.73
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one 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

3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 119372831
(3R)-2-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009616
3-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119483247
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
N-(2-chlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30266765
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119549909
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368809

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 55764409) is 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCCCC1c1ccncc1.
What is the InChIKey of 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IHXIJBFGTNKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-20(27-11-3-1-2-5-18(27)16-7-9-24-10-8-16)13-26-15-25-22-21(23(26)29)17(14-31-22)19-6-4-12-30-19/h4,6-10,12,14-15,18H,1-3,5,11,13H2.
What are the key properties of 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55764409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).