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

C18H19N3O5S — CID 72734396

IUPAC2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1
InChIInChI=1S/C18H19N3O5S/c1-9-19-16(26-21-9)14-12-6-7-25-8-13(12)27-17(14)20-15(22)10-4-2-3-5-11(10)18(23)24/h2-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyKYTHAURRSFIIHD-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.07
Rot. Bonds4

About 2-[[3-(3-methyl-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-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 72734396) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[[3-(3-methyl-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-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID72734396
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1
InChIInChI=1S/C18H19N3O5S/c1-9-19-16(26-21-9)14-12-6-7-25-8-13(12)27-17(14)20-15(22)10-4-2-3-5-11(10)18(23)24/h2-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyKYTHAURRSFIIHD-UHFFFAOYSA-N
XLogP3.07
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-methyl-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-methyl-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-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 72734396) is 2-[[3-(3-methyl-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-methyl-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-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is Cc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2CCOC3)n1.
What is the InChIKey of 2-[[3-(3-methyl-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 KYTHAURRSFIIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-9-19-16(26-21-9)14-12-6-7-25-8-13(12)27-17(14)20-15(22)10-4-2-3-5-11(10)18(23)24/h2-8H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[3-(3-methyl-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-methyl-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 389.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methyl-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 72734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).