(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid

C16H14BrNO4S2 — CID 58478602

IUPAC(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1cc2[nH]c([2H])c(C[C@H](CS(=O)(=O)c3ccc(Br)s3)C(=O)O)c2cc1[2H]
InChIInChI=1S/C16H14BrNO4S2/c17-14-5-6-15(23-14)24(21,22)9-11(16(19)20)7-10-8-18-13-4-2-1-3-12(10)13/h1-6,8,11,18H,7,9H2,(H,19,20)/t11-/m1/s1/i1D,2D,8D
InChIKeyCOXGJEMOHCWHKZ-INOKITBYSA-N
MW431.35 g/mol
LogP3.71
Rot. Bonds6

About (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid

(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid (PubChem CID 58478602) has the molecular formula C16H14BrNO4S2 and a molecular weight of 431.35 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid
PubChem CID58478602
Molecular FormulaC16H14BrNO4S2
Molecular Weight431.35 g/mol
Exact Mass429.97
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1cc2[nH]c([2H])c(C[C@H](CS(=O)(=O)c3ccc(Br)s3)C(=O)O)c2cc1[2H]
InChIInChI=1S/C16H14BrNO4S2/c17-14-5-6-15(23-14)24(21,22)9-11(16(19)20)7-10-8-18-13-4-2-1-3-12(10)13/h1-6,8,11,18H,7,9H2,(H,19,20)/t11-/m1/s1/i1D,2D,8D
InChIKeyCOXGJEMOHCWHKZ-INOKITBYSA-N
XLogP3.71
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 58478600
(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid
CID 59373185
2-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 65222656
1-(5-bromothiophen-2-yl)sulfonylpropan-2-one
CID 28753742
2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid
CID 90821298
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 58478496
2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid
CID 76798857
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid
CID 58478459
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244964
N-(4-bromophenyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide
CID 4075609
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 46842800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid (CID 58478602) is (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid is [2H]c1cc2[nH]c([2H])c(C[C@H](CS(=O)(=O)c3ccc(Br)s3)C(=O)O)c2cc1[2H].
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid?
The InChIKey is COXGJEMOHCWHKZ-INOKITBYSA-N. The full InChI is InChI=1S/C16H14BrNO4S2/c17-14-5-6-15(23-14)24(21,22)9-11(16(19)20)7-10-8-18-13-4-2-1-3-12(10)13/h1-6,8,11,18H,7,9H2,(H,19,20)/t11-/m1/s1/i1D,2D,8D.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid?
(2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid has a molecular weight of 431.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58478602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).