methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate

C14H21NO3S — CID 86789626

IUPACmethyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(C)C2CCCO2)c(C)s1
InChIInChI=1S/C14H21NO3S/c1-9(12-5-4-6-18-12)15-8-11-7-13(14(16)17-3)19-10(11)2/h7,9,12,15H,4-6,8H2,1-3H3
InChIKeyTZLJEHZIPGSQAG-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.50
Rot. Bonds5

About methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate

methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate (PubChem CID 86789626) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate
PubChem CID86789626
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(C)C2CCCO2)c(C)s1
InChIInChI=1S/C14H21NO3S/c1-9(12-5-4-6-18-12)15-8-11-7-13(14(16)17-3)19-10(11)2/h7,9,12,15H,4-6,8H2,1-3H3
InChIKeyTZLJEHZIPGSQAG-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103238599
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
methyl 5-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]thiophene-2-carboxylate
CID 35252676
5-methoxy-2-[[1-(oxolan-2-yl)ethylamino]methyl]phenol
CID 78969051
(1S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 93257811
methyl 5-methyl-4-(sulfanylmethyl)thiophene-2-carboxylate
CID 165473233
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 28973023
N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 82893205
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
4-[[1-(oxolan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238624

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate (CID 86789626) is methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CNC(C)C2CCCO2)c(C)s1.
What is the InChIKey of methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate?
The InChIKey is TZLJEHZIPGSQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(12-5-4-6-18-12)15-8-11-7-13(14(16)17-3)19-10(11)2/h7,9,12,15H,4-6,8H2,1-3H3.
What are the key properties of methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate?
methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 86789626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).