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

C20H23N3O2S2 — CID 4164429

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C20H23N3O2S2/c1-3-22-19(25)18-15(11-13(2)27-18)21-20(22)26-12-17(24)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,13H,3,6,8,10-12H2,1-2H3
InChIKeyKLUQYCVXCCUWRG-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.37
Rot. Bonds4

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4164429) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4164429
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C20H23N3O2S2/c1-3-22-19(25)18-15(11-13(2)27-18)21-20(22)26-12-17(24)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,13H,3,6,8,10-12H2,1-2H3
InChIKeyKLUQYCVXCCUWRG-UHFFFAOYSA-N
XLogP3.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4164429) is 2-[2-(3,4-dihydro-2H-quinolin-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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is KLUQYCVXCCUWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-22-19(25)18-15(11-13(2)27-18)21-20(22)26-12-17(24)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,13H,3,6,8,10-12H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 401.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4164429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).