methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate

C18H16N2O3S — CID 53318506

IUPACmethyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C18H16N2O3S/c1-11-10-24-17(16(11)18(22)23-2)20-15(21)8-12-4-3-5-13-9-19-7-6-14(12)13/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyYAOWLMDOOICXCZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate

methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 53318506) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID53318506
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C18H16N2O3S/c1-11-10-24-17(16(11)18(22)23-2)20-15(21)8-12-4-3-5-13-9-19-7-6-14(12)13/h3-7,9-10H,8H2,1-2H3,(H,20,21)
InChIKeyYAOWLMDOOICXCZ-UHFFFAOYSA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate (CID 53318506) is methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12.
What is the InChIKey of methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YAOWLMDOOICXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-10-24-17(16(11)18(22)23-2)20-15(21)8-12-4-3-5-13-9-19-7-6-14(12)13/h3-7,9-10H,8H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate?
methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-isoquinolin-5-ylacetyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 53318506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).