4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

C22H18N2O4S2 — CID 131635698

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccccn2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C22H18N2O4S2/c1-15-19-7-2-3-8-20(19)29-21(15)24(14-17-6-4-5-13-23-17)30(27,28)18-11-9-16(10-12-18)22(25)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyUFPGRAYJWQFBKN-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.70
Rot. Bonds6

About 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 131635698) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID131635698
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccccn2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C22H18N2O4S2/c1-15-19-7-2-3-8-20(19)29-21(15)24(14-17-6-4-5-13-23-17)30(27,28)18-11-9-16(10-12-18)22(25)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyUFPGRAYJWQFBKN-UHFFFAOYSA-N
XLogP4.70
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid (CID 131635698) is 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccccn2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is UFPGRAYJWQFBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-15-19-7-2-3-8-20(19)29-21(15)24(14-17-6-4-5-13-23-17)30(27,28)18-11-9-16(10-12-18)22(25)26/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 131635698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).