5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid

C17H12ClNO4S2 — CID 58390770

IUPAC5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C17H12ClNO4S2/c18-13-6-4-11(5-7-13)14-9-12(16(24-14)17(20)21)10-25(22,23)15-3-1-2-8-19-15/h1-9H,10H2,(H,20,21)
InChIKeyNSHJXBGDNQULGU-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.14
Rot. Bonds5

About 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid (PubChem CID 58390770) has the molecular formula C17H12ClNO4S2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
PubChem CID58390770
Molecular FormulaC17H12ClNO4S2
Molecular Weight393.87 g/mol
Exact Mass392.99
IUPAC Name5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Cl)cc2)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C17H12ClNO4S2/c18-13-6-4-11(5-7-13)14-9-12(16(24-14)17(20)21)10-25(22,23)15-3-1-2-8-19-15/h1-9H,10H2,(H,20,21)
InChIKeyNSHJXBGDNQULGU-UHFFFAOYSA-N
XLogP4.14
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid (CID 58390770) is 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(Cl)cc2)cc1CS(=O)(=O)c1ccccn1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid?
The InChIKey is NSHJXBGDNQULGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S2/c18-13-6-4-11(5-7-13)14-9-12(16(24-14)17(20)21)10-25(22,23)15-3-1-2-8-19-15/h1-9H,10H2,(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58390770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).