6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one

C20H24N2O3S3 — CID 86970568

IUPAC6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCc3ccccc3)c(SCCS(=O)(=O)CC)nc2s1
InChIInChI=1S/C20H24N2O3S3/c1-3-16-14-17-18(27-16)21-20(26-12-13-28(24,25)4-2)22(19(17)23)11-10-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyPHEMUUQRQAQADM-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.79
Rot. Bonds9

About 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one

6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 86970568) has the molecular formula C20H24N2O3S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID86970568
Molecular FormulaC20H24N2O3S3
Molecular Weight436.62 g/mol
Exact Mass436.09
IUPAC Name6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCc3ccccc3)c(SCCS(=O)(=O)CC)nc2s1
InChIInChI=1S/C20H24N2O3S3/c1-3-16-14-17-18(27-16)21-20(26-12-13-28(24,25)4-2)22(19(17)23)11-10-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyPHEMUUQRQAQADM-UHFFFAOYSA-N
XLogP3.79
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-ethyl-2-(2-hydroxyethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17446128
6-ethyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351643
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
2-(2-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 39158874
2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112821838
2-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488794
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577744
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 42899438
2-(6-ethyl-4-oxo-2-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 39158813

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one (CID 86970568) is 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CCc3ccccc3)c(SCCS(=O)(=O)CC)nc2s1.
What is the InChIKey of 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PHEMUUQRQAQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S3/c1-3-16-14-17-18(27-16)21-20(26-12-13-28(24,25)4-2)22(19(17)23)11-10-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3.
What are the key properties of 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one?
6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 436.62 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2-ethylsulfonylethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86970568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).