[(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

C19H16ClFN2O3S — CID 7542438

IUPAC[(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
SMILESCc1sc2nc([C@H](C)OC(=O)/C=C/c3c(F)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16ClFN2O3S/c1-9-11(3)27-19-16(9)18(25)22-17(23-19)10(2)26-15(24)8-7-12-13(20)5-4-6-14(12)21/h4-8,10H,1-3H3,(H,22,23,25)/b8-7+/t10-/m0/s1
InChIKeyOXPISOPKZJNIMB-JARNTUPDSA-N
MW406.87 g/mol
LogP4.71
Rot. Bonds4

About [(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

[(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 (PubChem CID 7542438) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7542438
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC Name[(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
SMILESCc1sc2nc([C@H](C)OC(=O)/C=C/c3c(F)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16ClFN2O3S/c1-9-11(3)27-19-16(9)18(25)22-17(23-19)10(2)26-15(24)8-7-12-13(20)5-4-6-14(12)21/h4-8,10H,1-3H3,(H,22,23,25)/b8-7+/t10-/m0/s1
InChIKeyOXPISOPKZJNIMB-JARNTUPDSA-N
XLogP4.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-thiophen-2-ylprop-2-enoate
CID 7956639
[(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
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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7766702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839251
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate
CID 7595155

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-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1sc2nc([C@H](C)OC(=O)/C=C/c3c(F)cccc3Cl)[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-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is OXPISOPKZJNIMB-JARNTUPDSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-9-11(3)27-19-16(9)18(25)22-17(23-19)10(2)26-15(24)8-7-12-13(20)5-4-6-14(12)21/h4-8,10H,1-3H3,(H,22,23,25)/b8-7+/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-(2-chloro-6-fluorophenyl)prop-2-enoate?
[(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 has a molecular weight of 406.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7542438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).