N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

C24H21FN2O2S — CID 1453727

IUPACN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3cccs3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H21FN2O2S/c1-15-5-8-18-12-19(23(28)26-22(18)16(15)2)14-27(24(29)21-4-3-11-30-21)13-17-6-9-20(25)10-7-17/h3-12H,13-14H2,1-2H3,(H,26,28)
InChIKeyWNNHPEBQWQZVRU-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.19
Rot. Bonds5

About N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 1453727) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID1453727
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC NameN-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3cccs3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H21FN2O2S/c1-15-5-8-18-12-19(23(28)26-22(18)16(15)2)14-27(24(29)21-4-3-11-30-21)13-17-6-9-20(25)10-7-17/h3-12H,13-14H2,1-2H3,(H,26,28)
InChIKeyWNNHPEBQWQZVRU-UHFFFAOYSA-N
XLogP5.19
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (CID 1453727) is N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=O)c3cccs3)c(=O)[nH]c2c1C.
What is the InChIKey of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is WNNHPEBQWQZVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-15-5-8-18-12-19(23(28)26-22(18)16(15)2)14-27(24(29)21-4-3-11-30-21)13-17-6-9-20(25)10-7-17/h3-12H,13-14H2,1-2H3,(H,26,28).
What are the key properties of N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 1453727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).