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

C16H19FN2O4S — CID 119258568

IUPAC1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCC(=O)N1CCC(F)(C(=O)O)C1)N1CCc2sccc2C1
InChIInChI=1S/C16H19FN2O4S/c17-16(15(22)23)5-7-19(10-16)14(21)2-1-13(20)18-6-3-12-11(9-18)4-8-24-12/h4,8H,1-3,5-7,9-10H2,(H,22,23)
InChIKeyHDWZXERJQCIKSU-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.44
Rot. Bonds4

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

1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258568) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258568
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCC(=O)N1CCC(F)(C(=O)O)C1)N1CCc2sccc2C1
InChIInChI=1S/C16H19FN2O4S/c17-16(15(22)23)5-7-19(10-16)14(21)2-1-13(20)18-6-3-12-11(9-18)4-8-24-12/h4,8H,1-3,5-7,9-10H2,(H,22,23)
InChIKeyHDWZXERJQCIKSU-UHFFFAOYSA-N
XLogP1.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258568) is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CCC(=O)N1CCC(F)(C(=O)O)C1)N1CCc2sccc2C1.
What is the InChIKey of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is HDWZXERJQCIKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c17-16(15(22)23)5-7-19(10-16)14(21)2-1-13(20)18-6-3-12-11(9-18)4-8-24-12/h4,8H,1-3,5-7,9-10H2,(H,22,23).
What are the key properties of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 354.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).