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

C19H21N3O6S — CID 72734422

IUPAC2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C19H21N3O6S/c1-26-7-6-14-20-17(28-22-14)15-12-5-8-27-9-13(12)29-18(15)21-16(23)10-3-2-4-11(10)19(24)25/h2-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyRJAQZAQZUPWOOB-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.56
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]cyclopentene-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]cyclopentene-1-carboxylic acid (PubChem CID 72734422) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 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]cyclopentene-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]cyclopentene-1-carboxylic acid
PubChem CID72734422
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C19H21N3O6S/c1-26-7-6-14-20-17(28-22-14)15-12-5-8-27-9-13(12)29-18(15)21-16(23)10-3-2-4-11(10)19(24)25/h2-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyRJAQZAQZUPWOOB-UHFFFAOYSA-N
XLogP2.56
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.56
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]cyclopentene-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]cyclopentene-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]cyclopentene-1-carboxylic acid (CID 72734422) is 2-[[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-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]cyclopentene-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]cyclopentene-1-carboxylic acid is COCCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)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]cyclopentene-1-carboxylic acid?
The InChIKey is RJAQZAQZUPWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-26-7-6-14-20-17(28-22-14)15-12-5-8-27-9-13(12)29-18(15)21-16(23)10-3-2-4-11(10)19(24)25/h2-9H2,1H3,(H,21,23)(H,24,25).
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]cyclopentene-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]cyclopentene-1-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 2.56, 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]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).