2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid

C20H18N4O4S — CID 118185385

IUPAC2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C20H18N4O4S/c25-17(15-12(20(26)27)5-3-9-21-15)23-19-14(11-4-1-2-6-13(11)29-19)18-22-16(24-28-18)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,23,25)(H,26,27)
InChIKeySOZWOBNENCYTTF-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.90
Rot. Bonds5

About 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 118185385) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID118185385
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C20H18N4O4S/c25-17(15-12(20(26)27)5-3-9-21-15)23-19-14(11-4-1-2-6-13(11)29-19)18-22-16(24-28-18)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,23,25)(H,26,27)
InChIKeySOZWOBNENCYTTF-UHFFFAOYSA-N
XLogP3.90
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 118185385) is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCCC2.
What is the InChIKey of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is SOZWOBNENCYTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-17(15-12(20(26)27)5-3-9-21-15)23-19-14(11-4-1-2-6-13(11)29-19)18-22-16(24-28-18)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 410.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118185385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).