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

C18H21ClN2O5S — CID 118112639

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1.Cl
InChIInChI=1S/C18H20N2O5S.ClH/c1-11-9-15(21)25-12(2)16(11)17(22)20-7-5-19(6-8-20)10-13-3-4-14(26-13)18(23)24;/h3-4,9H,5-8,10H2,1-2H3,(H,23,24);1H
InChIKeyCSYHBGIRMFNNKQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.40
Rot. Bonds4

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

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 118112639) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride
PubChem CID118112639
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1.Cl
InChIInChI=1S/C18H20N2O5S.ClH/c1-11-9-15(21)25-12(2)16(11)17(22)20-7-5-19(6-8-20)10-13-3-4-14(26-13)18(23)24;/h3-4,9H,5-8,10H2,1-2H3,(H,23,24);1H
InChIKeyCSYHBGIRMFNNKQ-UHFFFAOYSA-N
XLogP2.40
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US9776991, Example 10
CID 135236091
5-[(Piperidin-1-yl)methyl]thiophene-2-carboxylic acid hydrochloride
CID 54595872
5-[(4-Methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid dihydrochloride
CID 132327533
5-((4-Methylpiperazin-1-yl)methyl)thiophene-2-carboxylic acid
CID 50896492
5-[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 60722180
5-[4-[2-(2-Fluorophenyl)acetyl]piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 119182744
5-[4-(3-Fluoro-4-methylbenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 121839939
5-{[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]methyl}thiophene-2-carboxylic acid
CID 165930464
Ethyl 4-[1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45175166
5-[(2-Ethyl-1-piperidinyl)carbonyl]-2-thiophenecarboxylic acid
CID 21062090
5-(4-Acetylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677762
5-[4-(2-Oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 22677765

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride (CID 118112639) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1.Cl.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is CSYHBGIRMFNNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S.ClH/c1-11-9-15(21)25-12(2)16(11)17(22)20-7-5-19(6-8-20)10-13-3-4-14(26-13)18(23)24;/h3-4,9H,5-8,10H2,1-2H3,(H,23,24);1H.
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 2.40, 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]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 118112639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).