2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid

C24H21N3O6S — CID 59652092

IUPAC2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COc4ccc(CC(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)11-25-23(31)21-26-22(30)20-16(13-34-24(20)27-21)12-33-17-7-5-14(6-8-17)10-19(28)29/h2-9,13H,10-12H2,1H3,(H,25,31)(H,28,29)(H,26,27,30)
InChIKeyYWDWBMQSZFABRT-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.13
Rot. Bonds9

About 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid

2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid (PubChem CID 59652092) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
PubChem CID59652092
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COc4ccc(CC(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)11-25-23(31)21-26-22(30)20-16(13-34-24(20)27-21)12-33-17-7-5-14(6-8-17)10-19(28)29/h2-9,13H,10-12H2,1H3,(H,25,31)(H,28,29)(H,26,27,30)
InChIKeyYWDWBMQSZFABRT-UHFFFAOYSA-N
XLogP3.13
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
(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
2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 59652104
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]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850936
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile
CID 159695601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid (CID 59652092) is 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid is COc1cccc(CNC(=O)c2nc3scc(COc4ccc(CC(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is YWDWBMQSZFABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)11-25-23(31)21-26-22(30)20-16(13-34-24(20)27-21)12-33-17-7-5-14(6-8-17)10-19(28)29/h2-9,13H,10-12H2,1H3,(H,25,31)(H,28,29)(H,26,27,30).
What are the key properties of 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid?
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 479.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 59652092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).