2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

C17H17NO3S — CID 755449

IUPAC2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-15(11-7-3-1-4-8-11)18-16-14(17(20)21)12-9-5-2-6-10-13(12)22-16/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)(H,20,21)
InChIKeyQDYMHZHYDQJVLN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.97
Rot. Bonds3

About 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (PubChem CID 755449) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
PubChem CID755449
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-15(11-7-3-1-4-8-11)18-16-14(17(20)21)12-9-5-2-6-10-13(12)22-16/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)(H,20,21)
InChIKeyQDYMHZHYDQJVLN-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (CID 755449) is 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1.
What is the InChIKey of 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The InChIKey is QDYMHZHYDQJVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-15(11-7-3-1-4-8-11)18-16-14(17(20)21)12-9-5-2-6-10-13(12)22-16/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 755449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).