(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate

C16H17NO3S — CID 110670291

IUPAC(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate
SMILESCc1ccccc1OC(=O)CNC(=O)CCc1cccs1
InChIInChI=1S/C16H17NO3S/c1-12-5-2-3-7-14(12)20-16(19)11-17-15(18)9-8-13-6-4-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyQQTJJHYNUPEMDU-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.71
Rot. Bonds6

About (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate

(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate (PubChem CID 110670291) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate
PubChem CID110670291
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate
SMILESCc1ccccc1OC(=O)CNC(=O)CCc1cccs1
InChIInChI=1S/C16H17NO3S/c1-12-5-2-3-7-14(12)20-16(19)11-17-15(18)9-8-13-6-4-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyQQTJJHYNUPEMDU-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 110670963
N-(2-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 17423672
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
(2-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670277
N'-methyl-3-thiophen-2-ylpropanehydrazide
CID 116846300
2-phenyl-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 62884026
ethyl 2-(3-thiophen-2-ylpropanoylamino)propanoate
CID 61342753
N-[(2R)-2-(ethylamino)propyl]-3-thiophen-2-ylpropanamide
CID 120655245
N-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-ylpropanamide
CID 78791751
(2-fluorophenyl) 4-thiophen-2-ylbutanoate
CID 78777100

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate?
The IUPAC name of (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate (CID 110670291) is (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate.
What is the SMILES notation for (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate?
The canonical SMILES for (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate is Cc1ccccc1OC(=O)CNC(=O)CCc1cccs1.
What is the InChIKey of (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate?
The InChIKey is QQTJJHYNUPEMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-5-2-3-7-14(12)20-16(19)11-17-15(18)9-8-13-6-4-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18).
What are the key properties of (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate?
(2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate has a molecular weight of 303.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(3-thiophen-2-ylpropanoylamino)acetate is sourced from PubChem (CID 110670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).