[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate

C25H23N3O6S — CID 59652104

IUPAC[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCCOc1cccc(CNC(=O)c2nc3scc(COC(=O)c4ccc(CO)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O6S/c1-2-33-19-5-3-4-16(10-19)11-26-23(31)21-27-22(30)20-18(14-35-24(20)28-21)13-34-25(32)17-8-6-15(12-29)7-9-17/h3-10,14,29H,2,11-13H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyABTAXDNVMUBZGC-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.16
Rot. Bonds9

About [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate

[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate (PubChem CID 59652104) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
PubChem CID59652104
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCCOc1cccc(CNC(=O)c2nc3scc(COC(=O)c4ccc(CO)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H23N3O6S/c1-2-33-19-5-3-4-16(10-19)11-26-23(31)21-27-22(30)20-18(14-35-24(20)28-21)13-34-25(32)17-8-6-15(12-29)7-9-17/h3-10,14,29H,2,11-13H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyABTAXDNVMUBZGC-UHFFFAOYSA-N
XLogP3.16
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
CID 135982350
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 154555042
2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 70661970

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate (CID 59652104) is [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate is CCOc1cccc(CNC(=O)c2nc3scc(COC(=O)c4ccc(CO)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate?
The InChIKey is ABTAXDNVMUBZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-2-33-19-5-3-4-16(10-19)11-26-23(31)21-27-22(30)20-18(14-35-24(20)28-21)13-34-25(32)17-8-6-15(12-29)7-9-17/h3-10,14,29H,2,11-13H2,1H3,(H,26,31)(H,27,28,30).
What are the key properties of [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate?
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate has a molecular weight of 493.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 59652104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).