3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H26N4O2S — CID 43042644

IUPAC3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)n3cccc/c3=N\C3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C22H26N4O2S/c1-15-16(2)29-21-20(15)22(28)25(14-23-21)13-11-19(27)26-12-7-6-10-18(26)24-17-8-4-3-5-9-17/h6-7,10,12,14,17H,3-5,8-9,11,13H2,1-2H3/b24-18+
InChIKeyAWYDIKZERQDAGB-HKOYGPOVSA-N
MW410.54 g/mol
LogP3.84
Rot. Bonds4

About 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 43042644) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID43042644
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)n3cccc/c3=N\C3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C22H26N4O2S/c1-15-16(2)29-21-20(15)22(28)25(14-23-21)13-11-19(27)26-12-7-6-10-18(26)24-17-8-4-3-5-9-17/h6-7,10,12,14,17H,3-5,8-9,11,13H2,1-2H3/b24-18+
InChIKeyAWYDIKZERQDAGB-HKOYGPOVSA-N
XLogP3.84
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51321233
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
2-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 55533497
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
N-(3-cyclohexyloxypropyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18149025
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 86905077

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 43042644) is 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCC(=O)n3cccc/c3=N\C3CCCCC3)c(=O)c2c1C.
What is the InChIKey of 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AWYDIKZERQDAGB-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15-16(2)29-21-20(15)22(28)25(14-23-21)13-11-19(27)26-12-7-6-10-18(26)24-17-8-4-3-5-9-17/h6-7,10,12,14,17H,3-5,8-9,11,13H2,1-2H3/b24-18+.
What are the key properties of 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43042644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).