5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid

C19H22N2O5S — CID 118142541

IUPAC5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(CCc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C19H22N2O5S/c1-12-11-16(22)26-13(2)17(12)18(23)21-9-7-20(8-10-21)6-5-14-3-4-15(27-14)19(24)25/h3-4,11H,5-10H2,1-2H3,(H,24,25)
InChIKeyCLUVADZZTAAXNA-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.02
Rot. Bonds5

About 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 118142541) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid
PubChem CID118142541
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(CCc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C19H22N2O5S/c1-12-11-16(22)26-13(2)17(12)18(23)21-9-7-20(8-10-21)6-5-14-3-4-15(27-14)19(24)25/h3-4,11H,5-10H2,1-2H3,(H,24,25)
InChIKeyCLUVADZZTAAXNA-UHFFFAOYSA-N
XLogP2.02
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid (CID 118142541) is 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid is Cc1cc(=O)oc(C)c1C(=O)N1CCN(CCc2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is CLUVADZZTAAXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12-11-16(22)26-13(2)17(12)18(23)21-9-7-20(8-10-21)6-5-14-3-4-15(27-14)19(24)25/h3-4,11H,5-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid?
5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118142541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).