6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C21H25NO3S — CID 5076667

IUPAC6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCC(C(C)(C)C)C2
InChIInChI=1S/C21H25NO3S/c1-12-7-5-6-8-14(12)18(23)22-19-17(20(24)25)15-10-9-13(21(2,3)4)11-16(15)26-19/h5-8,13H,9-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyAEQPUDJFCPDKHZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.16
Rot. Bonds3

About 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 5076667) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID5076667
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCC(C(C)(C)C)C2
InChIInChI=1S/C21H25NO3S/c1-12-7-5-6-8-14(12)18(23)22-19-17(20(24)25)15-10-9-13(21(2,3)4)11-16(15)26-19/h5-8,13H,9-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyAEQPUDJFCPDKHZ-UHFFFAOYSA-N
XLogP5.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 5076667) is 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCC(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is AEQPUDJFCPDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-12-7-5-6-8-14(12)18(23)22-19-17(20(24)25)15-10-9-13(21(2,3)4)11-16(15)26-19/h5-8,13H,9-11H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 5076667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).