5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

C18H18N2O4S2 — CID 56942936

IUPAC5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2cncc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIInChI=1S/C18H18N2O4S2/c1-10(2)12-4-5-16-15(7-12)11(3)18(25-16)26(23,24)20-14-6-13(17(21)22)8-19-9-14/h4-10,20H,1-3H3,(H,21,22)
InChIKeyBQBJVIVVNFZJPE-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.23
Rot. Bonds5

About 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid

5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 56942936) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID56942936
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2cncc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIInChI=1S/C18H18N2O4S2/c1-10(2)12-4-5-16-15(7-12)11(3)18(25-16)26(23,24)20-14-6-13(17(21)22)8-19-9-14/h4-10,20H,1-3H3,(H,21,22)
InChIKeyBQBJVIVVNFZJPE-UHFFFAOYSA-N
XLogP4.23
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid (CID 56942936) is 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is Cc1c(S(=O)(=O)Nc2cncc(C(=O)O)c2)sc2ccc(C(C)C)cc12.
What is the InChIKey of 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is BQBJVIVVNFZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-10(2)12-4-5-16-15(7-12)11(3)18(25-16)26(23,24)20-14-6-13(17(21)22)8-19-9-14/h4-10,20H,1-3H3,(H,21,22).
What are the key properties of 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid?
5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 390.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 56942936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).