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

C20H23N3O6S — CID 118158743

IUPAC2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1
InChIInChI=1S/C20H23N3O6S/c1-27-8-7-15-21-18(29-23-15)16-13-6-9-28-10-14(13)30-19(16)22-17(24)11-4-2-3-5-12(11)20(25)26/h2-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyBHZZCIIHVAIHPK-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.95
Rot. Bonds7

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

2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 118158743) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID118158743
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1
InChIInChI=1S/C20H23N3O6S/c1-27-8-7-15-21-18(29-23-15)16-13-6-9-28-10-14(13)30-19(16)22-17(24)11-4-2-3-5-12(11)20(25)26/h2-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyBHZZCIIHVAIHPK-UHFFFAOYSA-N
XLogP2.95
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 118158743) is 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is COCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1.
What is the InChIKey of 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is BHZZCIIHVAIHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-27-8-7-15-21-18(29-23-15)16-13-6-9-28-10-14(13)30-19(16)22-17(24)11-4-2-3-5-12(11)20(25)26/h2-10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 118158743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).