3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid

C19H16N4O5S — CID 118158717

IUPAC3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCOC2
InChIInChI=1S/C19H16N4O5S/c24-16(12-7-20-5-3-10(12)19(25)26)22-18-14(11-4-6-27-8-13(11)29-18)17-21-15(23-28-17)9-1-2-9/h3,5,7,9H,1-2,4,6,8H2,(H,22,24)(H,25,26)
InChIKeyBXAGWHPUDXBWAN-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.09
Rot. Bonds5

About 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid

3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid (PubChem CID 118158717) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid
PubChem CID118158717
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCOC2
InChIInChI=1S/C19H16N4O5S/c24-16(12-7-20-5-3-10(12)19(25)26)22-18-14(11-4-6-27-8-13(11)29-18)17-21-15(23-28-17)9-1-2-9/h3,5,7,9H,1-2,4,6,8H2,(H,22,24)(H,25,26)
InChIKeyBXAGWHPUDXBWAN-UHFFFAOYSA-N
XLogP3.09
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid (CID 118158717) is 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCOC2.
What is the InChIKey of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid?
The InChIKey is BXAGWHPUDXBWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-16(12-7-20-5-3-10(12)19(25)26)22-18-14(11-4-6-27-8-13(11)29-18)17-21-15(23-28-17)9-1-2-9/h3,5,7,9H,1-2,4,6,8H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid?
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid has a molecular weight of 412.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118158717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).