ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H30N3O3S+ — CID 11930090

IUPACethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)[NH+]3CC[C@@H]4CCCC[C@@H]4C3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H29N3O3S/c1-4-27-21(26)17-12(2)16-19(25)22-18(23-20(16)28-17)13(3)24-10-9-14-7-5-6-8-15(14)11-24/h13-15H,4-11H2,1-3H3,(H,22,23,25)/p+1/t13-,14+,15-/m1/s1
InChIKeyMDAQNOIQPUHMCC-QLFBSQMISA-O
MW404.56 g/mol
LogP2.63
Rot. Bonds4

About ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11930090) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11930090
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Nameethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)[NH+]3CC[C@@H]4CCCC[C@@H]4C3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H29N3O3S/c1-4-27-21(26)17-12(2)16-19(25)22-18(23-20(16)28-17)13(3)24-10-9-14-7-5-6-8-15(14)11-24/h13-15H,4-11H2,1-3H3,(H,22,23,25)/p+1/t13-,14+,15-/m1/s1
InChIKeyMDAQNOIQPUHMCC-QLFBSQMISA-O
XLogP2.63
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932820
cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
CID 8853346
ethyl 5-methyl-2-[(1S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11911050
ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55842245
ethyl 2-[(1R)-1-(2-methoxyacetyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649363
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891
ethyl 2-[[cyclohexyl(2-hydroxybutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839738
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659
ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18777666
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 11930090) is ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)[NH+]3CC[C@@H]4CCCC[C@@H]4C3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MDAQNOIQPUHMCC-QLFBSQMISA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-4-27-21(26)17-12(2)16-19(25)22-18(23-20(16)28-17)13(3)24-10-9-14-7-5-6-8-15(14)11-24/h13-15H,4-11H2,1-3H3,(H,22,23,25)/p+1/t13-,14+,15-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11930090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).