2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

C22H23NO4S — CID 68906083

IUPAC2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2C3CCC(C3)C2c2ccccc2)sc2c1CCOC2
InChIInChI=1S/C22H23NO4S/c24-20(23-21-19(22(25)26)15-8-9-27-11-16(15)28-21)18-14-7-6-13(10-14)17(18)12-4-2-1-3-5-12/h1-5,13-14,17-18H,6-11H2,(H,23,24)(H,25,26)
InChIKeyPLLXGMDLODLVLL-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.29
Rot. Bonds4

About 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 68906083) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
PubChem CID68906083
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2C3CCC(C3)C2c2ccccc2)sc2c1CCOC2
InChIInChI=1S/C22H23NO4S/c24-20(23-21-19(22(25)26)15-8-9-27-11-16(15)28-21)18-14-7-6-13(10-14)17(18)12-4-2-1-3-5-12/h1-5,13-14,17-18H,6-11H2,(H,23,24)(H,25,26)
InChIKeyPLLXGMDLODLVLL-UHFFFAOYSA-N
XLogP4.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (CID 68906083) is 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is O=C(O)c1c(NC(=O)C2C3CCC(C3)C2c2ccccc2)sc2c1CCOC2.
What is the InChIKey of 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is PLLXGMDLODLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-20(23-21-19(22(25)26)15-8-9-27-11-16(15)28-21)18-14-7-6-13(10-14)17(18)12-4-2-1-3-5-12/h1-5,13-14,17-18H,6-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 68906083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).