thiophen-2-ylmethyl 3-(4-methylanilino)propanoate

C15H17NO2S — CID 60717468

IUPACthiophen-2-ylmethyl 3-(4-methylanilino)propanoate
SMILESCc1ccc(NCCC(=O)OCc2cccs2)cc1
InChIInChI=1S/C15H17NO2S/c1-12-4-6-13(7-5-12)16-9-8-15(17)18-11-14-3-2-10-19-14/h2-7,10,16H,8-9,11H2,1H3
InChIKeyLOCFRJOLBAVJPN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.60
Rot. Bonds6

About thiophen-2-ylmethyl 3-(4-methylanilino)propanoate

thiophen-2-ylmethyl 3-(4-methylanilino)propanoate (PubChem CID 60717468) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-(4-methylanilino)propanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-(4-methylanilino)propanoate
PubChem CID60717468
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namethiophen-2-ylmethyl 3-(4-methylanilino)propanoate
SMILESCc1ccc(NCCC(=O)OCc2cccs2)cc1
InChIInChI=1S/C15H17NO2S/c1-12-4-6-13(7-5-12)16-9-8-15(17)18-11-14-3-2-10-19-14/h2-7,10,16H,8-9,11H2,1H3
InChIKeyLOCFRJOLBAVJPN-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-methylanilino)propanoate
CID 23052674
thiophen-2-ylmethyl (2Z)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 10518922
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
thiophen-2-ylmethyl dodecanoate
CID 139970081
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
N'-methyl-N-(4-methylphenyl)-N'-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79494017
thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554352
(3-methoxy-3-methylbutyl) 3-(4-methylanilino)propanoate
CID 106666213
ethyl 3-anilinopropanoate
CID 10910393
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-(4-methylanilino)propanoate?
The IUPAC name of thiophen-2-ylmethyl 3-(4-methylanilino)propanoate (CID 60717468) is thiophen-2-ylmethyl 3-(4-methylanilino)propanoate.
What is the SMILES notation for thiophen-2-ylmethyl 3-(4-methylanilino)propanoate?
The canonical SMILES for thiophen-2-ylmethyl 3-(4-methylanilino)propanoate is Cc1ccc(NCCC(=O)OCc2cccs2)cc1.
What is the InChIKey of thiophen-2-ylmethyl 3-(4-methylanilino)propanoate?
The InChIKey is LOCFRJOLBAVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12-4-6-13(7-5-12)16-9-8-15(17)18-11-14-3-2-10-19-14/h2-7,10,16H,8-9,11H2,1H3.
What are the key properties of thiophen-2-ylmethyl 3-(4-methylanilino)propanoate?
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate has a molecular weight of 275.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-(4-methylanilino)propanoate is sourced from PubChem (CID 60717468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).