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(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid

C22H23N3O8S — CID 66850711

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COC[C@H]4CO[C@H](C(=O)O)CO4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O8S/c1-30-14-4-2-3-12(5-14)6-23-20(27)18-24-19(26)17-13(11-34-21(17)25-18)7-31-8-15-9-33-16(10-32-15)22(28)29/h2-5,11,15-16H,6-10H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)/t15-,16-/m0/s1
InChIKeyNFOPICSJEBVNLQ-HOTGVXAUSA-N
MW489.51 g/mol
LogP1.31
Rot. Bonds9

About (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid

(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid (PubChem CID 66850711) has the molecular formula C22H23N3O8S and a molecular weight of 489.51 g/mol. Its IUPAC name is (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
PubChem CID66850711
Molecular FormulaC22H23N3O8S
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Name(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(COC[C@H]4CO[C@H](C(=O)O)CO4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O8S/c1-30-14-4-2-3-12(5-14)6-23-20(27)18-24-19(26)17-13(11-34-21(17)25-18)7-31-8-15-9-33-16(10-32-15)22(28)29/h2-5,11,15-16H,6-10H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)/t15-,16-/m0/s1
InChIKeyNFOPICSJEBVNLQ-HOTGVXAUSA-N
XLogP1.31
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (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) is (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid is COc1cccc(CNC(=O)c2nc3scc(COC[C@H]4CO[C@H](C(=O)O)CO4)c3c(=O)[nH]2)c1.
What is the InChIKey of (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid?
The InChIKey is NFOPICSJEBVNLQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N3O8S/c1-30-14-4-2-3-12(5-14)6-23-20(27)18-24-19(26)17-13(11-34-21(17)25-18)7-31-8-15-9-33-16(10-32-15)22(28)29/h2-5,11,15-16H,6-10H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid?
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid has a molecular weight of 489.51 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 66850711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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