[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C17H16N2O3S2 — CID 7956639

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1sc2nc([C@H](C)OC(=O)/C=C/c3cccs3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-9-11(3)24-17-14(9)16(21)18-15(19-17)10(2)22-13(20)7-6-12-5-4-8-23-12/h4-8,10H,1-3H3,(H,18,19,21)/b7-6+/t10-/m0/s1
InChIKeyHBIFHKRZQPSEDU-FGEFZZPRSA-N
MW360.46 g/mol
LogP3.98
Rot. Bonds4

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 7956639) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID7956639
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1sc2nc([C@H](C)OC(=O)/C=C/c3cccs3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-9-11(3)24-17-14(9)16(21)18-15(19-17)10(2)22-13(20)7-6-12-5-4-8-23-12/h4-8,10H,1-3H3,(H,18,19,21)/b7-6+/t10-/m0/s1
InChIKeyHBIFHKRZQPSEDU-FGEFZZPRSA-N
XLogP3.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
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
[(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7647995
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7542438
[(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
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 135797192
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
[(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766623

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] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(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) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1sc2nc([C@H](C)OC(=O)/C=C/c3cccs3)[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] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is HBIFHKRZQPSEDU-FGEFZZPRSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9-11(3)24-17-14(9)16(21)18-15(19-17)10(2)22-13(20)7-6-12-5-4-8-23-12/h4-8,10H,1-3H3,(H,18,19,21)/b7-6+/t10-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 360.46 g/mol, XLogP of 3.98, 4 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] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 7956639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).