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

C18H22ClN3O3S — CID 67030533

IUPAC5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.Cl
InChIInChI=1S/C18H21N3O3S.ClH/c1-13(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;/h2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H
InChIKeyPCIUAVNSSIUGKA-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.72
Rot. Bonds5

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

5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 67030533) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride
PubChem CID67030533
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.Cl
InChIInChI=1S/C18H21N3O3S.ClH/c1-13(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;/h2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H
InChIKeyPCIUAVNSSIUGKA-UHFFFAOYSA-N
XLogP2.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride (CID 67030533) is 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride is CC(=O)N1CCN(c2ccc(CCc3ccc(C(=O)O)s3)nc2)CC1.Cl.
What is the InChIKey of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is PCIUAVNSSIUGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c1-13(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;/h2,4,6-7,12H,3,5,8-11H2,1H3,(H,23,24);1H.
What are the key properties of 5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride?
5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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;hydrochloride is sourced from PubChem (CID 67030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).