2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

C16H16N2O3S — CID 880938

IUPAC2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccnc1
InChIInChI=1S/C16H16N2O3S/c19-14(10-5-4-8-17-9-10)18-15-13(16(20)21)11-6-2-1-3-7-12(11)22-15/h4-5,8-9H,1-3,6-7H2,(H,18,19)(H,20,21)
InChIKeyBVVJPXCIRRVLEF-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.36
Rot. Bonds3

About 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (PubChem CID 880938) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
PubChem CID880938
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccnc1
InChIInChI=1S/C16H16N2O3S/c19-14(10-5-4-8-17-9-10)18-15-13(16(20)21)11-6-2-1-3-7-12(11)22-15/h4-5,8-9H,1-3,6-7H2,(H,18,19)(H,20,21)
InChIKeyBVVJPXCIRRVLEF-UHFFFAOYSA-N
XLogP3.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (CID 880938) is 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The InChIKey is BVVJPXCIRRVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-14(10-5-4-8-17-9-10)18-15-13(16(20)21)11-6-2-1-3-7-12(11)22-15/h4-5,8-9H,1-3,6-7H2,(H,18,19)(H,20,21).
What are the key properties of 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 880938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).