[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate

C20H19N3O3S — CID 7530675

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
SMILESCc1sc2nc([C@H](C)OC(=O)c3cn(C)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3O3S/c1-10-12(3)27-19-16(10)18(24)21-17(22-19)11(2)26-20(25)14-9-23(4)15-8-6-5-7-13(14)15/h5-9,11H,1-4H3,(H,21,22,24)/t11-/m0/s1
InChIKeyMGAAVHYVDUWWLS-NSHDSACASA-N
MW381.46 g/mol
LogP4.01
Rot. Bonds3

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate (PubChem CID 7530675) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
PubChem CID7530675
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
SMILESCc1sc2nc([C@H](C)OC(=O)c3cn(C)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3O3S/c1-10-12(3)27-19-16(10)18(24)21-17(22-19)11(2)26-20(25)14-9-23(4)15-8-6-5-7-13(14)15/h5-9,11H,1-4H3,(H,21,22,24)/t11-/m0/s1
InChIKeyMGAAVHYVDUWWLS-NSHDSACASA-N
XLogP4.01
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate with MolForge

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541745
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
CID 16796751
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7587342

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate (CID 7530675) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate is Cc1sc2nc([C@H](C)OC(=O)c3cn(C)c4ccccc34)[nH]c(=O)c2c1C.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate?
The InChIKey is MGAAVHYVDUWWLS-NSHDSACASA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-10-12(3)27-19-16(10)18(24)21-17(22-19)11(2)26-20(25)14-9-23(4)15-8-6-5-7-13(14)15/h5-9,11H,1-4H3,(H,21,22,24)/t11-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 7530675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).