(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C24H18F3NO4S2 — CID 2451725

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1C
InChIInChI=1S/C24H18F3NO4S2/c1-12-20-16(24(25,26)27)10-17(19-5-4-8-33-19)28-22(20)34-21(12)23(30)32-11-15-9-14(13(2)29)6-7-18(15)31-3/h4-10H,11H2,1-3H3
InChIKeyAABZXISRXJTSIV-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.92
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2451725) has the molecular formula C24H18F3NO4S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2451725
Molecular FormulaC24H18F3NO4S2
Molecular Weight505.54 g/mol
Exact Mass505.06
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1C
InChIInChI=1S/C24H18F3NO4S2/c1-12-20-16(24(25,26)27)10-17(19-5-4-8-33-19)28-22(20)34-21(12)23(30)32-11-15-9-14(13(2)29)6-7-18(15)31-3/h4-10H,11H2,1-3H3
InChIKeyAABZXISRXJTSIV-UHFFFAOYSA-N
XLogP6.92
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2421046
2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2408526
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
propyl 3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
CID 155786799
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
CID 54579808
3-amino-N-(4-methylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1040522
3-amino-N-(2,3-dimethylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1022441
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2254947
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl 1H-indazole-3-carboxylate
CID 2636122

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 2451725) is (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is AABZXISRXJTSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4S2/c1-12-20-16(24(25,26)27)10-17(19-5-4-8-33-19)28-22(20)34-21(12)23(30)32-11-15-9-14(13(2)29)6-7-18(15)31-3/h4-10H,11H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2451725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).