ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

C26H25N3O6S — CID 59652219

IUPACethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4ccc(OC)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H25N3O6S/c1-3-35-26(32)18-8-4-17(5-9-18)13-34-14-19-15-36-25-21(19)23(30)28-22(29-25)24(31)27-12-16-6-10-20(33-2)11-7-16/h4-11,15H,3,12-14H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyJHZPACQARUWJJH-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.82
Rot. Bonds10

About ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (PubChem CID 59652219) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
PubChem CID59652219
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4ccc(OC)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H25N3O6S/c1-3-35-26(32)18-8-4-17(5-9-18)13-34-14-19-15-36-25-21(19)23(30)28-22(29-25)24(31)27-12-16-6-10-20(33-2)11-7-16/h4-11,15H,3,12-14H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyJHZPACQARUWJJH-UHFFFAOYSA-N
XLogP3.82
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
CID 135982350
ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 157156137
ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 162138382
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 59652104
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 69248418
ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate
CID 163617938
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 58103639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (CID 59652219) is ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4ccc(OC)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The InChIKey is JHZPACQARUWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-3-35-26(32)18-8-4-17(5-9-18)13-34-14-19-15-36-25-21(19)23(30)28-22(29-25)24(31)27-12-16-6-10-20(33-2)11-7-16/h4-11,15H,3,12-14H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate has a molecular weight of 507.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 59652219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).