6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C15H15NO3S2 — CID 2790473

IUPAC6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1
InChIInChI=1S/C15H15NO3S2/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZMAOISIVSYRNLT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.88
Rot. Bonds3

About 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2790473) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2790473
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1
InChIInChI=1S/C15H15NO3S2/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZMAOISIVSYRNLT-UHFFFAOYSA-N
XLogP3.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2790473) is 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1.
What is the InChIKey of 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZMAOISIVSYRNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2790473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).