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

C19H21N3O5S — CID 72734639

IUPAC2-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCC(C)c1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C19H21N3O5S/c1-9(2)15-20-17(27-22-15)14-12-6-7-26-8-13(12)28-18(14)21-16(23)10-4-3-5-11(10)19(24)25/h9H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyAQYKHGBPXDHKSK-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.50
Rot. Bonds5

About 2-[[3-(3-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734639) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[3-(3-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID72734639
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCC(C)c1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1
InChIInChI=1S/C19H21N3O5S/c1-9(2)15-20-17(27-22-15)14-12-6-7-26-8-13(12)28-18(14)21-16(23)10-4-3-5-11(10)19(24)25/h9H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyAQYKHGBPXDHKSK-UHFFFAOYSA-N
XLogP3.50
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734639) is 2-[[3-(3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is CC(C)c1noc(-c2c(NC(=O)C3=C(C(=O)O)CCC3)sc3c2CCOC3)n1.
What is the InChIKey of 2-[[3-(3-propan-2-yl-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 AQYKHGBPXDHKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-9(2)15-20-17(27-22-15)14-12-6-7-26-8-13(12)28-18(14)21-16(23)10-4-3-5-11(10)19(24)25/h9H,3-8H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[3-(3-propan-2-yl-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-propan-2-yl-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 403.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-propan-2-yl-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 72734639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).