2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C19H19NO3S — CID 75431250

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)Cc2ccccc2C1)N1CCc2sccc2C1
InChIInChI=1S/C19H19NO3S/c21-17(20-7-5-16-15(12-20)6-8-24-16)11-19(18(22)23)9-13-3-1-2-4-14(13)10-19/h1-4,6,8H,5,7,9-12H2,(H,22,23)
InChIKeyXVIKKQOIGPBEPH-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.89
Rot. Bonds3

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 75431250) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID75431250
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)Cc2ccccc2C1)N1CCc2sccc2C1
InChIInChI=1S/C19H19NO3S/c21-17(20-7-5-16-15(12-20)6-8-24-16)11-19(18(22)23)9-13-3-1-2-4-14(13)10-19/h1-4,6,8H,5,7,9-12H2,(H,22,23)
InChIKeyXVIKKQOIGPBEPH-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 75431250) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is O=C(CC1(C(=O)O)Cc2ccccc2C1)N1CCc2sccc2C1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is XVIKKQOIGPBEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-17(20-7-5-16-15(12-20)6-8-24-16)11-19(18(22)23)9-13-3-1-2-4-14(13)10-19/h1-4,6,8H,5,7,9-12H2,(H,22,23).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 75431250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).