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

C21H25N3O3S2 — CID 5058057

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C21H25N3O3S2/c1-14-12-16-19(29-14)20(26)24(10-11-27-2)21(22-16)28-13-18(25)23-9-5-7-15-6-3-4-8-17(15)23/h3-4,6,8,14H,5,7,9-13H2,1-2H3
InChIKeyTUGASCRYVWREDC-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.00
Rot. Bonds6

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 5058057) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-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-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID5058057
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C21H25N3O3S2/c1-14-12-16-19(29-14)20(26)24(10-11-27-2)21(22-16)28-13-18(25)23-9-5-7-15-6-3-4-8-17(15)23/h3-4,6,8,14H,5,7,9-13H2,1-2H3
InChIKeyTUGASCRYVWREDC-UHFFFAOYSA-N
XLogP3.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
CID 135535458
3-methyl-6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 3406118
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135498992
7-(3,4-dihydro-2H-quinolin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4233844
2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-3-(2-methoxy-ethyl)-3H-quinazolin-4-one
CID 653918
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3236153
6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 3242984
3-ethyl-2-((2-(indolin-1-yl)-2-oxoethyl)thio)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4094092
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4188760
N-(2,5-dimethylphenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4287548
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 5020464

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-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-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 5058057) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COCCn1c(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-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is TUGASCRYVWREDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14-12-16-19(29-14)20(26)24(10-11-27-2)21(22-16)28-13-18(25)23-9-5-7-15-6-3-4-8-17(15)23/h3-4,6,8,14H,5,7,9-13H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 431.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5058057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).