methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C17H21NO2S — CID 144676247

IUPACmethyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCOC(=O)Cc1ccccc1C.c1cc2c(s1)CCNC2
InChIInChI=1S/C10H12O2.C7H9NS/c1-8-5-3-4-6-9(8)7-10(11)12-2;1-3-8-5-6-2-4-9-7(1)6/h3-6H,7H2,1-2H3;2,4,8H,1,3,5H2
InChIKeyKUKAZMCODIGAAL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.10
Rot. Bonds2

About methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine

methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine (PubChem CID 144676247) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
PubChem CID144676247
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCOC(=O)Cc1ccccc1C.c1cc2c(s1)CCNC2
InChIInChI=1S/C10H12O2.C7H9NS/c1-8-5-3-4-6-9(8)7-10(11)12-2;1-3-8-5-6-2-4-9-7(1)6/h3-6H,7H2,1-2H3;2,4,8H,1,3,5H2
InChIKeyKUKAZMCODIGAAL-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The IUPAC name of methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine (CID 144676247) is methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine.
What is the SMILES notation for methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The canonical SMILES for methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine is COC(=O)Cc1ccccc1C.c1cc2c(s1)CCNC2.
What is the InChIKey of methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The InChIKey is KUKAZMCODIGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C7H9NS/c1-8-5-3-4-6-9(8)7-10(11)12-2;1-3-8-5-6-2-4-9-7(1)6/h3-6H,7H2,1-2H3;2,4,8H,1,3,5H2.
What are the key properties of methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine has a molecular weight of 303.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 144676247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).