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

C19H19NO4S2 — CID 56929810

IUPAC3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIInChI=1S/C19H19NO4S2/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)
InChIKeyGMPUAEBALQTUPO-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.83
Rot. Bonds5

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

3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (PubChem CID 56929810) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
PubChem CID56929810
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Name3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12
InChIInChI=1S/C19H19NO4S2/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)
InChIKeyGMPUAEBALQTUPO-UHFFFAOYSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (CID 56929810) is 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12.
What is the InChIKey of 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is GMPUAEBALQTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22).
What are the key properties of 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 56929810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).