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

C20H19N5O4S — CID 72734583

IUPAC2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C20H19N5O4S/c26-19(27)12-5-3-9-21-16(12)23-20(28)24-18-14(11-4-1-2-6-13(11)30-18)17-22-15(25-29-17)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,26,27)(H2,21,23,24,28)
InChIKeyFZTAYAUDSIQJBX-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.29
Rot. Bonds5

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

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]pyridine-3-carboxylic acid (PubChem CID 72734583) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 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]carbamoylamino]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]carbamoylamino]pyridine-3-carboxylic acid
PubChem CID72734583
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)Nc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C20H19N5O4S/c26-19(27)12-5-3-9-21-16(12)23-20(28)24-18-14(11-4-1-2-6-13(11)30-18)17-22-15(25-29-17)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,26,27)(H2,21,23,24,28)
InChIKeyFZTAYAUDSIQJBX-UHFFFAOYSA-N
XLogP4.29
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
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]carbamoylamino]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]carbamoylamino]pyridine-3-carboxylic acid (CID 72734583) is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]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]carbamoylamino]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]carbamoylamino]pyridine-3-carboxylic acid is O=C(Nc1ncccc1C(=O)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]carbamoylamino]pyridine-3-carboxylic acid?
The InChIKey is FZTAYAUDSIQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c26-19(27)12-5-3-9-21-16(12)23-20(28)24-18-14(11-4-1-2-6-13(11)30-18)17-22-15(25-29-17)10-7-8-10/h3,5,9-10H,1-2,4,6-8H2,(H,26,27)(H2,21,23,24,28).
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]carbamoylamino]pyridine-3-carboxylic acid?
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]pyridine-3-carboxylic acid has a molecular weight of 425.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 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]carbamoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 72734583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).