ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate

C17H18ClNO3S — CID 155511045

IUPACethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate
SMILESCCOC(=O)C(C)N(C(=O)c1cccs1)c1c(C)cccc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3
InChIKeyXYAGVCFCNDDPMS-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate

ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate (PubChem CID 155511045) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate
PubChem CID155511045
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate
SMILESCCOC(=O)C(C)N(C(=O)c1cccs1)c1c(C)cccc1Cl
InChIInChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3
InChIKeyXYAGVCFCNDDPMS-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate?
The IUPAC name of ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate (CID 155511045) is ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate is CCOC(=O)C(C)N(C(=O)c1cccs1)c1c(C)cccc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate?
The InChIKey is XYAGVCFCNDDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate?
ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate has a molecular weight of 351.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-methyl-N-(thiophene-2-carbonyl)anilino]propanoate is sourced from PubChem (CID 155511045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).