4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

C21H22N2O5S — CID 160503802

IUPAC4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1
InChIInChI=1S/C21H22N2O5S/c24-15(12-7-8-27-10-14(12)21(25)26)9-17-18(13-3-1-2-4-16(13)29-17)20-22-19(23-28-20)11-5-6-11/h11H,1-10H2,(H,25,26)
InChIKeyUIOJBBLRCYCSHW-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.47
Rot. Bonds6

About 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid

4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid (PubChem CID 160503802) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
PubChem CID160503802
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1
InChIInChI=1S/C21H22N2O5S/c24-15(12-7-8-27-10-14(12)21(25)26)9-17-18(13-3-1-2-4-16(13)29-17)20-22-19(23-28-20)11-5-6-11/h11H,1-10H2,(H,25,26)
InChIKeyUIOJBBLRCYCSHW-UHFFFAOYSA-N
XLogP3.47
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The IUPAC name of 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid (CID 160503802) is 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The canonical SMILES for 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid is O=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1.
What is the InChIKey of 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
The InChIKey is UIOJBBLRCYCSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-15(12-7-8-27-10-14(12)21(25)26)9-17-18(13-3-1-2-4-16(13)29-17)20-22-19(23-28-20)11-5-6-11/h11H,1-10H2,(H,25,26).
What are the key properties of 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid?
4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid is sourced from PubChem (CID 160503802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).