3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C19H19N3O4S2 — CID 25183653

IUPAC3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)O)c(-c2cncnc2)c1
InChIInChI=1S/C19H19N3O4S2/c1-19(2,3)13-4-5-16(14(8-13)12-9-20-11-21-10-12)28(25,26)22-15-6-7-27-17(15)18(23)24/h4-11,22H,1-3H3,(H,23,24)
InChIKeyHBJGEZZBBYVICR-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.00
Rot. Bonds5

About 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid

3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 25183653) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID25183653
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)O)c(-c2cncnc2)c1
InChIInChI=1S/C19H19N3O4S2/c1-19(2,3)13-4-5-16(14(8-13)12-9-20-11-21-10-12)28(25,26)22-15-6-7-27-17(15)18(23)24/h4-11,22H,1-3H3,(H,23,24)
InChIKeyHBJGEZZBBYVICR-UHFFFAOYSA-N
XLogP4.00
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 25183653) is 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)O)c(-c2cncnc2)c1.
What is the InChIKey of 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is HBJGEZZBBYVICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-19(2,3)13-4-5-16(14(8-13)12-9-20-11-21-10-12)28(25,26)22-15-6-7-27-17(15)18(23)24/h4-11,22H,1-3H3,(H,23,24).
What are the key properties of 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25183653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).