methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

C13H16N2O2S2 — CID 43725034

IUPACmethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1csc(C)n1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-9-15-10(8-19-9)7-14-11(6-13(16)17-2)12-4-3-5-18-12/h3-5,8,11,14H,6-7H2,1-2H3
InChIKeySFWJHPSOKAKGAB-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.91
Rot. Bonds6

About methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43725034) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43725034
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namemethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1csc(C)n1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-9-15-10(8-19-9)7-14-11(6-13(16)17-2)12-4-3-5-18-12/h3-5,8,11,14H,6-7H2,1-2H3
InChIKeySFWJHPSOKAKGAB-UHFFFAOYSA-N
XLogP2.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 115287032
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (CID 43725034) is methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1csc(C)n1)c1cccs1.
What is the InChIKey of methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is SFWJHPSOKAKGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9-15-10(8-19-9)7-14-11(6-13(16)17-2)12-4-3-5-18-12/h3-5,8,11,14H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 296.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43725034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).