ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C17H18ClN3O4S — CID 1009217

IUPACethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H18ClN3O4S/c1-5-25-17(24)11-9(2)12(16(23)21(3)4)26-15(11)20-14(22)10-7-6-8-19-13(10)18/h6-8H,5H2,1-4H3,(H,20,22)
InChIKeyBTYVZKZEUTUPNN-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1009217) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1009217
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Nameethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H18ClN3O4S/c1-5-25-17(24)11-9(2)12(16(23)21(3)4)26-15(11)20-14(22)10-7-6-8-19-13(10)18/h6-8H,5H2,1-4H3,(H,20,22)
InChIKeyBTYVZKZEUTUPNN-UHFFFAOYSA-N
XLogP3.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1009217) is ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is BTYVZKZEUTUPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-5-25-17(24)11-9(2)12(16(23)21(3)4)26-15(11)20-14(22)10-7-6-8-19-13(10)18/h6-8H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1009217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).