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

C14H13NO3S2 — CID 703864

IUPAC2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIInChI=1S/C14H13NO3S2/c16-12(10-6-3-7-19-10)15-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5H2,(H,15,16)(H,17,18)
InChIKeyVJFZNWZNGQFKCT-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.64
Rot. Bonds3

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

2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 703864) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID703864
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIInChI=1S/C14H13NO3S2/c16-12(10-6-3-7-19-10)15-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5H2,(H,15,16)(H,17,18)
InChIKeyVJFZNWZNGQFKCT-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 703864) is 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1.
What is the InChIKey of 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is VJFZNWZNGQFKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-12(10-6-3-7-19-10)15-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 307.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 703864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).