(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid

C13H15ClN2O3S — CID 60954103

IUPAC(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H15ClN2O3S/c14-11-2-1-10(20-11)9-15-5-7-16(8-6-15)12(17)3-4-13(18)19/h1-4H,5-9H2,(H,18,19)/b4-3+
InChIKeyXORPWPFTQRBMMI-ONEGZZNKSA-N
MW314.79 g/mol
LogP1.69
Rot. Bonds4

About (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 60954103) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID60954103
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H15ClN2O3S/c14-11-2-1-10(20-11)9-15-5-7-16(8-6-15)12(17)3-4-13(18)19/h1-4H,5-9H2,(H,18,19)/b4-3+
InChIKeyXORPWPFTQRBMMI-ONEGZZNKSA-N
XLogP1.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 17446583
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54874934
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid (CID 60954103) is (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is XORPWPFTQRBMMI-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-11-2-1-10(20-11)9-15-5-7-16(8-6-15)12(17)3-4-13(18)19/h1-4H,5-9H2,(H,18,19)/b4-3+.
What are the key properties of (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 314.79 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60954103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).