[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C21H21N3O4S — CID 7881805

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCc1sc2nc([C@H](C)OC(=O)CNC(=O)/C=C/c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21N3O4S/c1-12-14(3)29-21-18(12)20(27)23-19(24-21)13(2)28-17(26)11-22-16(25)10-9-15-7-5-4-6-8-15/h4-10,13H,11H2,1-3H3,(H,22,25)(H,23,24,27)/b10-9+/t13-/m0/s1
InChIKeyHSPVYGCYLLBXGX-LXKVQUBZSA-N
MW411.48 g/mol
LogP3.04
Rot. Bonds6

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 7881805) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID7881805
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCc1sc2nc([C@H](C)OC(=O)CNC(=O)/C=C/c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H21N3O4S/c1-12-14(3)29-21-18(12)20(27)23-19(24-21)13(2)28-17(26)11-22-16(25)10-9-15-7-5-4-6-8-15/h4-10,13H,11H2,1-3H3,(H,22,25)(H,23,24,27)/b10-9+/t13-/m0/s1
InChIKeyHSPVYGCYLLBXGX-LXKVQUBZSA-N
XLogP3.04
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766629
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate
CID 7589480
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7766637
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 7956639
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
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] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7766593
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7588909

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] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 7881805) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is Cc1sc2nc([C@H](C)OC(=O)CNC(=O)/C=C/c3ccccc3)[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] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is HSPVYGCYLLBXGX-LXKVQUBZSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-14(3)29-21-18(12)20(27)23-19(24-21)13(2)28-17(26)11-22-16(25)10-9-15-7-5-4-6-8-15/h4-10,13H,11H2,1-3H3,(H,22,25)(H,23,24,27)/b10-9+/t13-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 411.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 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] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 7881805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).