2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H35N3O3S2 — CID 25489328

IUPAC2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H35N3O3S2/c1-4-30-14-8-13-27-23(29)21-16(2)17(3)32-22(21)25-24(27)31-15-20(28)26-12-7-10-18-9-5-6-11-19(18)26/h18-19H,4-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyDTSBABZAZZPEFP-RBUKOAKNSA-N
MW477.70 g/mol
LogP4.77
Rot. Bonds8

About 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 25489328) has the molecular formula C24H35N3O3S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID25489328
Molecular FormulaC24H35N3O3S2
Molecular Weight477.70 g/mol
Exact Mass477.21
IUPAC Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H35N3O3S2/c1-4-30-14-8-13-27-23(29)21-16(2)17(3)32-22(21)25-24(27)31-15-20(28)26-12-7-10-18-9-5-6-11-19(18)26/h18-19H,4-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyDTSBABZAZZPEFP-RBUKOAKNSA-N
XLogP4.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359984
(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 8807473
10-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7558073
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3173226
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7124568
3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7359966

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 25489328) is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOCCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DTSBABZAZZPEFP-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H35N3O3S2/c1-4-30-14-8-13-27-23(29)21-16(2)17(3)32-22(21)25-24(27)31-15-20(28)26-12-7-10-18-9-5-6-11-19(18)26/h18-19H,4-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 477.70 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25489328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).