2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid

C22H24N2O3S — CID 2813320

IUPAC2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1
InChIInChI=1S/C22H24N2O3S/c1-4-22(2,3)13-9-10-14-17(12-23)20(28-18(14)11-13)24-19(25)15-7-5-6-8-16(15)21(26)27/h5-8,13H,4,9-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyRRUGLXREDULFCQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.11
Rot. Bonds5

About 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid

2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 2813320) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
PubChem CID2813320
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1
InChIInChI=1S/C22H24N2O3S/c1-4-22(2,3)13-9-10-14-17(12-23)20(28-18(14)11-13)24-19(25)15-7-5-6-8-16(15)21(26)27/h5-8,13H,4,9-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyRRUGLXREDULFCQ-UHFFFAOYSA-N
XLogP5.11
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (CID 2813320) is 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1.
What is the InChIKey of 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is RRUGLXREDULFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-22(2,3)13-9-10-14-17(12-23)20(28-18(14)11-13)24-19(25)15-7-5-6-8-16(15)21(26)27/h5-8,13H,4,9-11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 396.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2813320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).