methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate

C27H24N4O4S — CID 3188525

IUPACmethyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C27H24N4O4S/c1-35-27(34)21-11-9-20(10-12-21)24(25(32)30-16-19-6-3-2-4-7-19)31(18-22-8-5-15-36-22)26(33)23-17-28-13-14-29-23/h2-15,17,24H,16,18H2,1H3,(H,30,32)
InChIKeySWJOESNSXLHYOH-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.02
Rot. Bonds9

About methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate

methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate (PubChem CID 3188525) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate
PubChem CID3188525
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Namemethyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C27H24N4O4S/c1-35-27(34)21-11-9-20(10-12-21)24(25(32)30-16-19-6-3-2-4-7-19)31(18-22-8-5-15-36-22)26(33)23-17-28-13-14-29-23/h2-15,17,24H,16,18H2,1H3,(H,30,32)
InChIKeySWJOESNSXLHYOH-UHFFFAOYSA-N
XLogP4.02
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate (CID 3188525) is methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate is COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1.
What is the InChIKey of methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate?
The InChIKey is SWJOESNSXLHYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-35-27(34)21-11-9-20(10-12-21)24(25(32)30-16-19-6-3-2-4-7-19)31(18-22-8-5-15-36-22)26(33)23-17-28-13-14-29-23/h2-15,17,24H,16,18H2,1H3,(H,30,32).
What are the key properties of methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate?
methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate has a molecular weight of 500.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzylamino)-2-oxo-1-[pyrazine-2-carbonyl(thiophen-2-ylmethyl)amino]ethyl]benzoate is sourced from PubChem (CID 3188525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).