1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid

C19H23NO3S — CID 139020071

IUPAC1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CCSc3ccccc32)C2CCCC12
InChIInChI=1S/C19H23NO3S/c21-18(14-9-11-24-17-7-2-1-4-13(14)17)20-10-8-15(19(22)23)12-5-3-6-16(12)20/h1-2,4,7,12,14-16H,3,5-6,8-11H2,(H,22,23)
InChIKeyBSBXGZXWSJPMHZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.37
Rot. Bonds2

About 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid

1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid (PubChem CID 139020071) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
PubChem CID139020071
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CCSc3ccccc32)C2CCCC12
InChIInChI=1S/C19H23NO3S/c21-18(14-9-11-24-17-7-2-1-4-13(14)17)20-10-8-15(19(22)23)12-5-3-6-16(12)20/h1-2,4,7,12,14-16H,3,5-6,8-11H2,(H,22,23)
InChIKeyBSBXGZXWSJPMHZ-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid (CID 139020071) is 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C2CCSc3ccccc32)C2CCCC12.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
The InChIKey is BSBXGZXWSJPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-18(14-9-11-24-17-7-2-1-4-13(14)17)20-10-8-15(19(22)23)12-5-3-6-16(12)20/h1-2,4,7,12,14-16H,3,5-6,8-11H2,(H,22,23).
What are the key properties of 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid?
1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid has a molecular weight of 345.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromene-4-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid is sourced from PubChem (CID 139020071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).