methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

C17H19ClN2O5S4 — CID 46542126

IUPACmethyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H19ClN2O5S4/c1-25-17(22)12-8-16(27-9-12)29(23,24)20-6-4-19(5-7-20)15(21)11-26-10-13-2-3-14(18)28-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyJJCADDOLWBDYAT-UHFFFAOYSA-N
MW495.07 g/mol
LogP3.02
Rot. Bonds7

About methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 46542126) has the molecular formula C17H19ClN2O5S4 and a molecular weight of 495.07 g/mol. Its IUPAC name is methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID46542126
Molecular FormulaC17H19ClN2O5S4
Molecular Weight495.07 g/mol
Exact Mass493.99
IUPAC Namemethyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H19ClN2O5S4/c1-25-17(22)12-8-16(27-9-12)29(23,24)20-6-4-19(5-7-20)15(21)11-26-10-13-2-3-14(18)28-13/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyJJCADDOLWBDYAT-UHFFFAOYSA-N
XLogP3.02
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 46542126) is methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Cl)s3)CC2)c1.
What is the InChIKey of methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is JJCADDOLWBDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S4/c1-25-17(22)12-8-16(27-9-12)29(23,24)20-6-4-19(5-7-20)15(21)11-26-10-13-2-3-14(18)28-13/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 495.07 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 46542126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).