2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C19H23NO3S — CID 68724236

IUPAC2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIInChI=1S/C19H23NO3S/c21-17(22)15-13-3-1-2-4-14(13)24-16(15)20-18(23)19-8-10-5-11(9-19)7-12(19)6-10/h10-12H,1-9H2,(H,20,23)(H,21,22)
InChIKeyYUYJHGFJLHZQIZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.09
Rot. Bonds3

About 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 68724236) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID68724236
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIInChI=1S/C19H23NO3S/c21-17(22)15-13-3-1-2-4-14(13)24-16(15)20-18(23)19-8-10-5-11(9-19)7-12(19)6-10/h10-12H,1-9H2,(H,20,23)(H,21,22)
InChIKeyYUYJHGFJLHZQIZ-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 68724236) is 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2.
What is the InChIKey of 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is YUYJHGFJLHZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-17(22)15-13-3-1-2-4-14(13)24-16(15)20-18(23)19-8-10-5-11(9-19)7-12(19)6-10/h10-12H,1-9H2,(H,20,23)(H,21,22).
What are the key properties of 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 345.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 68724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).