methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate

C12H19NO2S — CID 21086213

IUPACmethyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
SMILESCCCCN(C)Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C12H19NO2S/c1-4-5-8-13(2)9-10-6-7-11(16-10)12(14)15-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyKBURIEORHKEMRV-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.77
Rot. Bonds6

About methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate

methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate (PubChem CID 21086213) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
PubChem CID21086213
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
SMILESCCCCN(C)Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C12H19NO2S/c1-4-5-8-13(2)9-10-6-7-11(16-10)12(14)15-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyKBURIEORHKEMRV-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(diethylaminomethyl)thiophene-2-carboxylate
CID 71563456
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 3-[(5-ethylthiophen-2-yl)methyl-methylamino]propanoate
CID 62010884
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate
CID 75434428
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 47143664
methyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 23339561
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
CID 67300867

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate (CID 21086213) is methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate is CCCCN(C)Cc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is KBURIEORHKEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-5-8-13(2)9-10-6-7-11(16-10)12(14)15-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate?
methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 21086213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).