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

C19H22N2O5S — CID 118112563

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C19H22N2O5S/c1-11-8-14(19(24)25)27-15(11)10-20-4-6-21(7-5-20)18(23)17-12(2)9-16(22)26-13(17)3/h8-9H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyLNQNDEHMEBZVCR-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.28
Rot. Bonds4

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

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 118112563) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid
PubChem CID118112563
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C19H22N2O5S/c1-11-8-14(19(24)25)27-15(11)10-20-4-6-21(7-5-20)18(23)17-12(2)9-16(22)26-13(17)3/h8-9H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyLNQNDEHMEBZVCR-UHFFFAOYSA-N
XLogP2.28
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

US9776991, Example 28
CID 135236090
5-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 17750399
6-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylic acid
CID 37819040
5-[[4-(2-Fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 118142595
Methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate
CID 33016009
5-Methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 80720284
5-[4-[2-(2-Fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 119182744
5-[2-(4-Fluorophenyl)-6-methylmorpholine-4-carbonyl]thiophene-2-carboxylic acid
CID 119186255
3-Fluoro-4-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 120549552
5-[4-(3-Fluoro-4-methylbenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 121839939
Methyl 5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate
CID 133974625
4-[4-(2,2-Difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid
CID 166275591

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid (CID 118112563) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is LNQNDEHMEBZVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-11-8-14(19(24)25)27-15(11)10-20-4-6-21(7-5-20)18(23)17-12(2)9-16(22)26-13(17)3/h8-9H,4-7,10H2,1-3H3,(H,24,25).
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 118112563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).