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

C19H21N3O2S2 — CID 4094092

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H21N3O2S2/c1-3-21-18(24)17-14(10-12(2)26-17)20-19(21)25-11-16(23)22-9-8-13-6-4-5-7-15(13)22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyJCUDQJKGUITULS-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.98
Rot. Bonds4

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

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4094092) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4094092
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H21N3O2S2/c1-3-21-18(24)17-14(10-12(2)26-17)20-19(21)25-11-16(23)22-9-8-13-6-4-5-7-15(13)22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyJCUDQJKGUITULS-UHFFFAOYSA-N
XLogP2.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.98
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-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4094092) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-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-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is JCUDQJKGUITULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-3-21-18(24)17-14(10-12(2)26-17)20-19(21)25-11-16(23)22-9-8-13-6-4-5-7-15(13)22/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 387.53 g/mol, XLogP of 2.98, 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-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4094092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).