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

C18H19N3O2S2 — CID 3236153

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1
InChIInChI=1S/C18H19N3O2S2/c1-11-9-13-16(25-11)17(23)20(2)18(19-13)24-10-15(22)21-8-7-12-5-3-4-6-14(12)21/h3-6,11H,7-10H2,1-2H3
InChIKeyPUYBOQOJZDUUHP-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.50
Rot. Bonds3

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

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3236153) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3236153
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1
InChIInChI=1S/C18H19N3O2S2/c1-11-9-13-16(25-11)17(23)20(2)18(19-13)24-10-15(22)21-8-7-12-5-3-4-6-14(12)21/h3-6,11H,7-10H2,1-2H3
InChIKeyPUYBOQOJZDUUHP-UHFFFAOYSA-N
XLogP2.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135516285
3-Methyl-6-(2-methyl-2,3-dihydroindole-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4129028
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
(5Z)-3-allyl-2-allylimino-5-[4-(dimethylamino)benzylidene]thiazolidin-4-one
CID 1978270
(3Z)-3-[4-oxo-2-(piperidin-1-yl)-1,3-thiazol-5(4H)-ylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
CID 659003
2-(methylthio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756741
2-Benzylsulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 890322
2-((4,5-Dihydrothiazol-2-yl)thio)-1-(indolin-1-yl)ethanone
CID 975894
(Z)-2-(4-(dimethylamino)benzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 2042689
3-Tert-butyl-7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2546226
7-(2,3-Dihydroindol-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2997591

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3236153) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-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-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is PUYBOQOJZDUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-9-13-16(25-11)17(23)20(2)18(19-13)24-10-15(22)21-8-7-12-5-3-4-6-14(12)21/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 373.50 g/mol, XLogP of 2.50, 3 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-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3236153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).