3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C22H21N3O6S3 — CID 58837889

IUPAC3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4ccnc(SC)n4)s3)c2cc1OC
InChIInChI=1S/C22H21N3O6S3/c1-30-17-10-14-13(4-6-20(26)27)12-25(16(14)11-18(17)31-2)34(28,29)21-7-5-19(33-21)15-8-9-23-22(24-15)32-3/h5,7-12H,4,6H2,1-3H3,(H,26,27)
InChIKeySTBCWIXCDFSCDO-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.15
Rot. Bonds9

About 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837889) has the molecular formula C22H21N3O6S3 and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837889
Molecular FormulaC22H21N3O6S3
Molecular Weight519.63 g/mol
Exact Mass519.06
IUPAC Name3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4ccnc(SC)n4)s3)c2cc1OC
InChIInChI=1S/C22H21N3O6S3/c1-30-17-10-14-13(4-6-20(26)27)12-25(16(14)11-18(17)31-2)34(28,29)21-7-5-19(33-21)15-8-9-23-22(24-15)32-3/h5,7-12H,4,6H2,1-3H3,(H,26,27)
InChIKeySTBCWIXCDFSCDO-UHFFFAOYSA-N
XLogP4.15
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837889) is 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is COc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4ccnc(SC)n4)s3)c2cc1OC.
What is the InChIKey of 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is STBCWIXCDFSCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S3/c1-30-17-10-14-13(4-6-20(26)27)12-25(16(14)11-18(17)31-2)34(28,29)21-7-5-19(33-21)15-8-9-23-22(24-15)32-3/h5,7-12H,4,6H2,1-3H3,(H,26,27).
What are the key properties of 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 519.63 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-1-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).