5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride

C38H49ClN6O6S2 — CID 159748544

IUPAC5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride
SMILESC.CC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.COC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1.Cl
InChIInChI=1S/C19H23N3O3S.C18H21N3O3S.CH4.ClH/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2;1-13(22)20-8-10-21(11-9-20)15-4-2-14(19-12-15)3-5-16-6-7-17(25-16)18(23)24;;/h3,5,7-8,13H,4,6,9-12H2,1-2H3;2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H4;1H
InChIKeyJSFRMXNCLIDEPR-UHFFFAOYSA-N
MW785.43 g/mol
LogP5.74
Rot. Bonds10

About 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride

5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride (PubChem CID 159748544) has the molecular formula C38H49ClN6O6S2 and a molecular weight of 785.43 g/mol. Its IUPAC name is 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride
PubChem CID159748544
Molecular FormulaC38H49ClN6O6S2
Molecular Weight785.43 g/mol
Exact Mass784.28
IUPAC Name5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride
SMILESC.CC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.COC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1.Cl
InChIInChI=1S/C19H23N3O3S.C18H21N3O3S.CH4.ClH/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2;1-13(22)20-8-10-21(11-9-20)15-4-2-14(19-12-15)3-5-16-6-7-17(25-16)18(23)24;;/h3,5,7-8,13H,4,6,9-12H2,1-2H3;2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H4;1H
InChIKeyJSFRMXNCLIDEPR-UHFFFAOYSA-N
XLogP5.74
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-[5-(2,6-Dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 57668623
Ethyl 5-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]thiophene-2-carboxylate
CID 57668627
Methyl 5-{2-[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]ethyl}thiophene-2-carboxylate
CID 58181292
5-[2-[5-(4-Acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid
CID 58181348
5-[(E)-2-[2-[6-[4-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-2-pyridinyl]-4-methyl-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylic acid
CID 59288317
Methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate
CID 67030265
5-{2-[5-(4-Acetylpiperazin-1-yl)pyridin-2-yl]ethyl}thiophene-2-carboxylic acid hydrochloride
CID 67030533
methyl 5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophene-2-carboxylate
CID 67266584
tert-butyl N-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]phenyl]carbamate;5-pyridin-2-ylthiophene-2-carboxylic acid
CID 69694833
5-[2-[2-[6-[4-[2-(5-Carboxythiophen-2-yl)ethenyl]-2-pyridinyl]-4-methyl-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylic acid
CID 72246951
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);dithiocyanate
CID 76801581
Bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)
CID 87225162

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride?
The IUPAC name of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride (CID 159748544) is 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride is C.CC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.COC(=O)c1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1.Cl.
What is the InChIKey of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride?
The InChIKey is JSFRMXNCLIDEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.C18H21N3O3S.CH4.ClH/c1-14(23)21-9-11-22(12-10-21)16-5-3-15(20-13-16)4-6-17-7-8-18(26-17)19(24)25-2;1-13(22)20-8-10-21(11-9-20)15-4-2-14(19-12-15)3-5-16-6-7-17(25-16)18(23)24;;/h3,5,7-8,13H,4,6,9-12H2,1-2H3;2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H4;1H.
What are the key properties of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride?
5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride has a molecular weight of 785.43 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;methane;methyl 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 159748544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).