2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid

C15H13BrN2O8S2 — CID 90821298

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c(O)[nH]c2c(O)c(O)c(O)cc12)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O8S2/c16-9-1-2-10(27-9)28(25,26)18-7(15(23)24)3-6-5-4-8(19)12(20)13(21)11(5)17-14(6)22/h1-2,4,7,17-22H,3H2,(H,23,24)
InChIKeyJNKCSMXIIBKFPQ-UHFFFAOYSA-N
MW493.31 g/mol
LogP1.79
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid

2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 90821298) has the molecular formula C15H13BrN2O8S2 and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid
PubChem CID90821298
Molecular FormulaC15H13BrN2O8S2
Molecular Weight493.31 g/mol
Exact Mass491.93
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c(O)[nH]c2c(O)c(O)c(O)cc12)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O8S2/c16-9-1-2-10(27-9)28(25,26)18-7(15(23)24)3-6-5-4-8(19)12(20)13(21)11(5)17-14(6)22/h1-2,4,7,17-22H,3H2,(H,23,24)
InChIKeyJNKCSMXIIBKFPQ-UHFFFAOYSA-N
XLogP1.79
TPSA180.18 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 51.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid (CID 90821298) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c(O)[nH]c2c(O)c(O)c(O)cc12)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is JNKCSMXIIBKFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O8S2/c16-9-1-2-10(27-9)28(25,26)18-7(15(23)24)3-6-5-4-8(19)12(20)13(21)11(5)17-14(6)22/h1-2,4,7,17-22H,3H2,(H,23,24).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 493.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(2,5,6,7-tetrahydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 90821298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).