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

C22H19N3O2S2 — CID 2155106

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCc2ccccc21
InChIInChI=1S/C22H19N3O2S2/c26-19(24-12-10-15-6-4-5-9-18(15)24)14-29-22-23-17-11-13-28-20(17)21(27)25(22)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeySHDVZHQFGMLXJJ-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.56
Rot. Bonds4

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

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155106) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155106
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCc2ccccc21
InChIInChI=1S/C22H19N3O2S2/c26-19(24-12-10-15-6-4-5-9-18(15)24)14-29-22-23-17-11-13-28-20(17)21(27)25(22)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeySHDVZHQFGMLXJJ-UHFFFAOYSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155106) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-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-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is SHDVZHQFGMLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-19(24-12-10-15-6-4-5-9-18(15)24)14-29-22-23-17-11-13-28-20(17)21(27)25(22)16-7-2-1-3-8-16/h1-9H,10-14H2.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).