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

C20H20N2O4S — CID 7766637

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4S/c1-11-13(3)27-20-17(11)19(24)21-18(22-20)12(2)26-16(23)10-7-14-5-8-15(25-4)9-6-14/h5-10,12H,1-4H3,(H,21,22,24)/b10-7+/t12-/m0/s1
InChIKeyUKJBVXPFMSLBKJ-PMDBQALLSA-N
MW384.46 g/mol
LogP3.93
Rot. Bonds5

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

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7766637) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate
PubChem CID7766637
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4S/c1-11-13(3)27-20-17(11)19(24)21-18(22-20)12(2)26-16(23)10-7-14-5-8-15(25-4)9-6-14/h5-10,12H,1-4H3,(H,21,22,24)/b10-7+/t12-/m0/s1
InChIKeyUKJBVXPFMSLBKJ-PMDBQALLSA-N
XLogP3.93
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.93
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-nitrophenyl)prop-2-enoate
CID 7766593
[(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-thiophen-2-ylprop-2-enoate
CID 7956639
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018767
[(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methoxybenzoate
CID 7247416
[(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
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
[(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-formyl-2-methoxyphenoxy)acetate
CID 7625048

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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate (CID 7766637) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is UKJBVXPFMSLBKJ-PMDBQALLSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-11-13(3)27-20-17(11)19(24)21-18(22-20)12(2)26-16(23)10-7-14-5-8-15(25-4)9-6-14/h5-10,12H,1-4H3,(H,21,22,24)/b10-7+/t12-/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-(4-methoxyphenyl)prop-2-enoate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 3.93, 5 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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7766637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).