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

C18H13F3N4O4S — CID 118158620

IUPAC2-[[3-[3-(trifluoromethyl)-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(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C18H13F3N4O4S/c19-18(20,21)17-24-14(29-25-17)11-8-4-1-2-6-10(8)30-15(11)23-13(26)12-9(16(27)28)5-3-7-22-12/h3,5,7H,1-2,4,6H2,(H,23,26)(H,27,28)
InChIKeyFVLDONSDTUASRI-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.04
Rot. Bonds4

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

2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 118158620) has the molecular formula C18H13F3N4O4S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)-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-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID118158620
Molecular FormulaC18H13F3N4O4S
Molecular Weight438.39 g/mol
Exact Mass438.06
IUPAC Name2-[[3-[3-(trifluoromethyl)-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(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C18H13F3N4O4S/c19-18(20,21)17-24-14(29-25-17)11-8-4-1-2-6-10(8)30-15(11)23-13(26)12-9(16(27)28)5-3-7-22-12/h3,5,7H,1-2,4,6H2,(H,23,26)(H,27,28)
InChIKeyFVLDONSDTUASRI-UHFFFAOYSA-N
XLogP4.04
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6,6-Difluoro-3-(3-trifluoromethyl-[1,2,4]oxadiazol-5-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid
CID 118158564
2-[6,6-Difluoro-3-(4-methyl-thiazol-2-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid
CID 118158775
US9604977, Example 9
CID 72734481
US9604977, Example 195
CID 118158499
2-[3-(3-Cyclopropyl-[1,2,4]oxadiazol-5-yl)-4,7-dihydro-5H-thieno[2,3-c]pyran-2-ylcarbamoyl]-nicotinic acid
CID 118158674
US9604977, Example 44
CID 118185385
US9604977, Example 225
CID 118158607
Benzyl 2-(3-(3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylcarbamoyl)nicotinate
CID 118158500
Benzyl 2-(6,6-difluoro-3-(3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylcarbamoyl)nicotinate
CID 118158565
2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid
CID 123416083
2-[2-[3-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid
CID 147033173
2-[2-[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid
CID 161783969

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)-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-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 118158620) is 2-[[3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)no1)CCCC2.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is FVLDONSDTUASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S/c19-18(20,21)17-24-14(29-25-17)11-8-4-1-2-6-10(8)30-15(11)23-13(26)12-9(16(27)28)5-3-7-22-12/h3,5,7H,1-2,4,6H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[3-[3-(trifluoromethyl)-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 438.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)-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 118158620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).