methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C25H19FN2O6S — CID 30604007

IUPACmethyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(OC)c1
InChIInChI=1S/C25H19FN2O6S/c1-32-20-11-15(4-10-21(29)33-2)3-9-19(20)34-22(30)12-28-14-27-24-23(25(28)31)18(13-35-24)16-5-7-17(26)8-6-16/h3-11,13-14H,12H2,1-2H3/b10-4+
InChIKeyNIUDDLYGZFYKTH-ONNFQVAWSA-N
MW494.50 g/mol
LogP4.06
Rot. Bonds7

About methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 30604007) has the molecular formula C25H19FN2O6S and a molecular weight of 494.50 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID30604007
Molecular FormulaC25H19FN2O6S
Molecular Weight494.50 g/mol
Exact Mass494.09
IUPAC Namemethyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(OC)c1
InChIInChI=1S/C25H19FN2O6S/c1-32-20-11-15(4-10-21(29)33-2)3-9-19(20)34-22(30)12-28-14-27-24-23(25(28)31)18(13-35-24)16-5-7-17(26)8-6-16/h3-11,13-14H,12H2,1-2H3/b10-4+
InChIKeyNIUDDLYGZFYKTH-ONNFQVAWSA-N
XLogP4.06
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933956
N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629298
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40862675
N-(2-methoxyphenyl)-2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40865526
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7905305
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864291
methyl 2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 1404457
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 71967293
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26675629
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 30604007) is methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is NIUDDLYGZFYKTH-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H19FN2O6S/c1-32-20-11-15(4-10-21(29)33-2)3-9-19(20)34-22(30)12-28-14-27-24-23(25(28)31)18(13-35-24)16-5-7-17(26)8-6-16/h3-11,13-14H,12H2,1-2H3/b10-4+.
What are the key properties of methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 494.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 30604007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).