bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C20H15NO4S2 — CID 22496286

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESC#Cc1csc(C(=O)O)c1NS(=O)(=O)c1ccccc1C.c1cc2cc-2c1
InChIInChI=1S/C14H11NO4S2.C6H4/c1-3-10-8-20-13(14(16)17)12(10)15-21(18,19)11-7-5-4-6-9(11)2;1-2-5-4-6(5)3-1/h1,4-8,15H,2H3,(H,16,17);1-4H
InChIKeyGYHNWPRHZBKHHJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.20
Rot. Bonds4

About bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 22496286) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID22496286
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESC#Cc1csc(C(=O)O)c1NS(=O)(=O)c1ccccc1C.c1cc2cc-2c1
InChIInChI=1S/C14H11NO4S2.C6H4/c1-3-10-8-20-13(14(16)17)12(10)15-21(18,19)11-7-5-4-6-9(11)2;1-2-5-4-6(5)3-1/h1,4-8,15H,2H3,(H,16,17);1-4H
InChIKeyGYHNWPRHZBKHHJ-UHFFFAOYSA-N
XLogP4.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 22496286) is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is C#Cc1csc(C(=O)O)c1NS(=O)(=O)c1ccccc1C.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is GYHNWPRHZBKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S2.C6H4/c1-3-10-8-20-13(14(16)17)12(10)15-21(18,19)11-7-5-4-6-9(11)2;1-2-5-4-6(5)3-1/h1,4-8,15H,2H3,(H,16,17);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 22496286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).