3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

C27H24FN3O3S — CID 1281313

IUPAC3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(F)cc5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H24FN3O3S/c1-27(2)12-18-21(19(32)13-27)20(14-4-10-17(34-3)11-5-14)22-23(29)24(35-26(22)31-18)25(33)30-16-8-6-15(28)7-9-16/h4-11H,12-13,29H2,1-3H3,(H,30,33)
InChIKeyUMXXYFBHPBUPKA-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.10
Rot. Bonds4

About 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1281313) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID1281313
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(F)cc5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H24FN3O3S/c1-27(2)12-18-21(19(32)13-27)20(14-4-10-17(34-3)11-5-14)22-23(29)24(35-26(22)31-18)25(33)30-16-8-6-15(28)7-9-16/h4-11H,12-13,29H2,1-3H3,(H,30,33)
InChIKeyUMXXYFBHPBUPKA-UHFFFAOYSA-N
XLogP6.10
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 1281313) is 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(F)cc5)c(N)c24)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is UMXXYFBHPBUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-27(2)12-18-21(19(32)13-27)20(14-4-10-17(34-3)11-5-14)22-23(29)24(35-26(22)31-18)25(33)30-16-8-6-15(28)7-9-16/h4-11H,12-13,29H2,1-3H3,(H,30,33).
What are the key properties of 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1281313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).