methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate

C17H19NO2S — CID 79972889

IUPACmethyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1ccccc1C1CC1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)16(18-11-13-5-4-10-21-13)15-7-3-2-6-14(15)12-8-9-12/h2-7,10,12,16,18H,8-9,11H2,1H3
InChIKeyQRSOEBRYHAZWTI-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate

methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 79972889) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID79972889
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1ccccc1C1CC1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)16(18-11-13-5-4-10-21-13)15-7-3-2-6-14(15)12-8-9-12/h2-7,10,12,16,18H,8-9,11H2,1H3
InChIKeyQRSOEBRYHAZWTI-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate (CID 79972889) is methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate is COC(=O)C(NCc1cccs1)c1ccccc1C1CC1.
What is the InChIKey of methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is QRSOEBRYHAZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-17(19)16(18-11-13-5-4-10-21-13)15-7-3-2-6-14(15)12-8-9-12/h2-7,10,12,16,18H,8-9,11H2,1H3.
What are the key properties of methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate?
methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 301.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 79972889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).