methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate

C20H20N2O5S — CID 54681785

IUPACmethyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-3-4-10-22-14-8-6-5-7-12(14)16(23)15(19(22)25)18(24)21-13-9-11-28-17(13)20(26)27-2/h5-9,11,23H,3-4,10H2,1-2H3,(H,21,24)
InChIKeyVZKHTRXDEONOTJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.61
Rot. Bonds6

About methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 54681785) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate
PubChem CID54681785
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-3-4-10-22-14-8-6-5-7-12(14)16(23)15(19(22)25)18(24)21-13-9-11-28-17(13)20(26)27-2/h5-9,11,23H,3-4,10H2,1-2H3,(H,21,24)
InChIKeyVZKHTRXDEONOTJ-UHFFFAOYSA-N
XLogP3.61
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate (CID 54681785) is methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate is CCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21.
What is the InChIKey of methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is VZKHTRXDEONOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-4-10-22-14-8-6-5-7-12(14)16(23)15(19(22)25)18(24)21-13-9-11-28-17(13)20(26)27-2/h5-9,11,23H,3-4,10H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 54681785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).