methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate

C13H21NO2S2 — CID 115907619

IUPACmethyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC(C)CCSC)s1
InChIInChI=1S/C13H21NO2S2/c1-10(6-7-17-3)14-9-12-5-4-11(18-12)8-13(15)16-2/h4-5,10,14H,6-9H2,1-3H3
InChIKeyPDSHXCYHMCKJJP-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.69
Rot. Bonds8

About methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate (PubChem CID 115907619) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
PubChem CID115907619
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC(C)CCSC)s1
InChIInChI=1S/C13H21NO2S2/c1-10(6-7-17-3)14-9-12-5-4-11(18-12)8-13(15)16-2/h4-5,10,14H,6-9H2,1-3H3
InChIKeyPDSHXCYHMCKJJP-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate (CID 115907619) is methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNC(C)CCSC)s1.
What is the InChIKey of methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is PDSHXCYHMCKJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-10(6-7-17-3)14-9-12-5-4-11(18-12)8-13(15)16-2/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 287.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 115907619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).