2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid

C26H25N3O6S2 — CID 70661970

IUPAC2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cc(COCc2csc3nc(C(=O)NCc4cccc(S(C)=O)c4)[nH]c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C26H25N3O6S2/c1-3-17-9-16(7-8-20(17)26(32)33)12-35-13-18-14-36-25-21(18)23(30)28-22(29-25)24(31)27-11-15-5-4-6-19(10-15)37(2)34/h4-10,14H,3,11-13H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyPDFXRXKBJYXXHL-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.63
Rot. Bonds10

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

2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid (PubChem CID 70661970) has the molecular formula C26H25N3O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
PubChem CID70661970
Molecular FormulaC26H25N3O6S2
Molecular Weight539.64 g/mol
Exact Mass539.12
IUPAC Name2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cc(COCc2csc3nc(C(=O)NCc4cccc(S(C)=O)c4)[nH]c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C26H25N3O6S2/c1-3-17-9-16(7-8-20(17)26(32)33)12-35-13-18-14-36-25-21(18)23(30)28-22(29-25)24(31)27-11-15-5-4-6-19(10-15)37(2)34/h4-10,14H,3,11-13H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyPDFXRXKBJYXXHL-UHFFFAOYSA-N
XLogP3.63
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid (CID 70661970) is 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid is CCc1cc(COCc2csc3nc(C(=O)NCc4cccc(S(C)=O)c4)[nH]c(=O)c23)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is PDFXRXKBJYXXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-3-17-9-16(7-8-20(17)26(32)33)12-35-13-18-14-36-25-21(18)23(30)28-22(29-25)24(31)27-11-15-5-4-6-19(10-15)37(2)34/h4-10,14H,3,11-13H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid?
2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 539.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[2-[(3-methylsulfinylphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 70661970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).