methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate

C21H20N2O3S — CID 71654981

IUPACmethyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(-c3cccnc3)cc2)c1C(=O)OC
InChIInChI=1S/C21H20N2O3S/c1-4-17-13(2)27-20(18(17)21(25)26-3)23-19(24)15-9-7-14(8-10-15)16-6-5-11-22-12-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyMAFBNVWWFVKOKC-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.72
Rot. Bonds5

About methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 71654981) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID71654981
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namemethyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(-c3cccnc3)cc2)c1C(=O)OC
InChIInChI=1S/C21H20N2O3S/c1-4-17-13(2)27-20(18(17)21(25)26-3)23-19(24)15-9-7-14(8-10-15)16-6-5-11-22-12-16/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyMAFBNVWWFVKOKC-UHFFFAOYSA-N
XLogP4.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate (CID 71654981) is methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2ccc(-c3cccnc3)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MAFBNVWWFVKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-17-13(2)27-20(18(17)21(25)26-3)23-19(24)15-9-7-14(8-10-15)16-6-5-11-22-12-16/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[(4-pyridin-3-ylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 71654981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).