methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate

C12H17ClN2O2S — CID 18376752

IUPACmethyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-14-3-5-15(6-4-14)7-9-8-18-11(10(9)13)12(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIKMKRPCVXKDSRB-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.94
Rot. Bonds3

About methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate

methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate (PubChem CID 18376752) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate
PubChem CID18376752
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Namemethyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-14-3-5-15(6-4-14)7-9-8-18-11(10(9)13)12(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIKMKRPCVXKDSRB-UHFFFAOYSA-N
XLogP1.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate (CID 18376752) is methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate is COC(=O)c1scc(CN2CCN(C)CC2)c1Cl.
What is the InChIKey of methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate?
The InChIKey is IKMKRPCVXKDSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-14-3-5-15(6-4-14)7-9-8-18-11(10(9)13)12(16)17-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate?
methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate has a molecular weight of 288.80 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 18376752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).