(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

C23H22N2O5S2 — CID 25119693

IUPAC(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccc3sc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1
InChIInChI=1S/C23H22N2O5S2/c1-13(2)22(23(26)27)25-32(28,29)16-6-7-17-18-10-14(4-8-19(18)31-20(17)11-16)15-5-9-21(30-3)24-12-15/h4-13,22,25H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeySFFGSFGAFZZEKS-QFIPXVFZSA-N
MW470.57 g/mol
LogP4.51
Rot. Bonds7

About (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25119693) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25119693
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccc3sc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1
InChIInChI=1S/C23H22N2O5S2/c1-13(2)22(23(26)27)25-32(28,29)16-6-7-17-18-10-14(4-8-19(18)31-20(17)11-16)15-5-9-21(30-3)24-12-15/h4-13,22,25H,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeySFFGSFGAFZZEKS-QFIPXVFZSA-N
XLogP4.51
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
(2S)-2-[(6-methoxy-3-pyridinyl)sulfonylamino]propanoic acid
CID 122069805
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68939223
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878895
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25119693) is (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is COc1ccc(-c2ccc3sc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1.
What is the InChIKey of (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is SFFGSFGAFZZEKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-13(2)22(23(26)27)25-32(28,29)16-6-7-17-18-10-14(4-8-19(18)31-20(17)11-16)15-5-9-21(30-3)24-12-15/h4-13,22,25H,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25119693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).