2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C24H23N3O4S2 — CID 3380981

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C24H23N3O4S2/c1-30-16-7-8-20(31-2)19(13-16)27-23(29)22-17(10-12-32-22)25-24(27)33-14-21(28)26-11-9-15-5-3-4-6-18(15)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyGKKUKLUXDXGITG-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3380981) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3380981
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C24H23N3O4S2/c1-30-16-7-8-20(31-2)19(13-16)27-23(29)22-17(10-12-32-22)25-24(27)33-14-21(28)26-11-9-15-5-3-4-6-18(15)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyGKKUKLUXDXGITG-UHFFFAOYSA-N
XLogP3.58
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3380981) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is GKKUKLUXDXGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-30-16-7-8-20(31-2)19(13-16)27-23(29)22-17(10-12-32-22)25-24(27)33-14-21(28)26-11-9-15-5-3-4-6-18(15)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 481.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3380981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).