(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C22H21N3O6S2 — CID 25263240

IUPAC(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)O
InChIInChI=1S/C22H21N3O6S2/c1-12(2)20(21(26)27)25-33(29,30)15-4-5-16-17-9-13(3-6-18(17)31-19(16)10-15)23-22(28)24-14-7-8-32-11-14/h3-12,20,25H,1-2H3,(H,26,27)(H2,23,24,28)/t20-/m0/s1
InChIKeyHUDBGKUNLWLMCD-FQEVSTJZSA-N
MW487.56 g/mol
LogP4.68
Rot. Bonds7

About (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25263240) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25263240
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)O
InChIInChI=1S/C22H21N3O6S2/c1-12(2)20(21(26)27)25-33(29,30)15-4-5-16-17-9-13(3-6-18(17)31-19(16)10-15)23-22(28)24-14-7-8-32-11-14/h3-12,20,25H,1-2H3,(H,26,27)(H2,23,24,28)/t20-/m0/s1
InChIKeyHUDBGKUNLWLMCD-FQEVSTJZSA-N
XLogP4.68
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25263240) is (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is HUDBGKUNLWLMCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-12(2)20(21(26)27)25-33(29,30)15-4-5-16-17-9-13(3-6-18(17)31-19(16)10-15)23-22(28)24-14-7-8-32-11-14/h3-12,20,25H,1-2H3,(H,26,27)(H2,23,24,28)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 487.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(thiophen-3-ylcarbamoylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).