2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione

C24H25N3O4S2 — CID 16511291

IUPAC2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCCc1c(C)sc2nc(SCCN3C(=O)c4ccccc4C3=O)n(CC3CCCO3)c(=O)c12
InChIInChI=1S/C24H25N3O4S2/c1-3-16-14(2)33-20-19(16)23(30)27(13-15-7-6-11-31-15)24(25-20)32-12-10-26-21(28)17-8-4-5-9-18(17)22(26)29/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
InChIKeyXBVWWYYLISTEQA-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione

2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 16511291) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID16511291
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCCc1c(C)sc2nc(SCCN3C(=O)c4ccccc4C3=O)n(CC3CCCO3)c(=O)c12
InChIInChI=1S/C24H25N3O4S2/c1-3-16-14(2)33-20-19(16)23(30)27(13-15-7-6-11-31-15)24(25-20)32-12-10-26-21(28)17-8-4-5-9-18(17)22(26)29/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
InChIKeyXBVWWYYLISTEQA-UHFFFAOYSA-N
XLogP3.90
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
CID 982524
2-(2-((3-Allyl-5-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)ethyl)isoindoline-1,3-dione
CID 982879
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24687890
2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24979743
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4780715
2-[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2938568
2-{[5-(4-fluorophenyl)-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide
CID 3854837
2-{4-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]butyl}-1H-isoindole-1,3(2H)-dione
CID 4140620
Methyl 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 16263529
2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3173222
7-acetyl-2-[(4-fluorobenzyl)thio]-3-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 22424148
2-[2-(4-Oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
CID 1039296

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 16511291) is 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione is CCc1c(C)sc2nc(SCCN3C(=O)c4ccccc4C3=O)n(CC3CCCO3)c(=O)c12.
What is the InChIKey of 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is XBVWWYYLISTEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-3-16-14(2)33-20-19(16)23(30)27(13-15-7-6-11-31-15)24(25-20)32-12-10-26-21(28)17-8-4-5-9-18(17)22(26)29/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3.
What are the key properties of 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 483.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 16511291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).