N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H18F3N3O3S2 — CID 55948712

IUPACN-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)cc1C
InChIInChI=1S/C19H18F3N3O3S2/c1-4-30(27,28)25-14-7-5-12(9-10(14)2)23-17(26)16-11(3)13-6-8-15(19(20,21)22)24-18(13)29-16/h5-9,25H,4H2,1-3H3,(H,23,26)
InChIKeyYESTZFCWYXVKHR-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.95
Rot. Bonds5

About N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 55948712) has the molecular formula C19H18F3N3O3S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID55948712
Molecular FormulaC19H18F3N3O3S2
Molecular Weight457.50 g/mol
Exact Mass457.07
IUPAC NameN-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)cc1C
InChIInChI=1S/C19H18F3N3O3S2/c1-4-30(27,28)25-14-7-5-12(9-10(14)2)23-17(26)16-11(3)13-6-8-15(19(20,21)22)24-18(13)29-16/h5-9,25H,4H2,1-3H3,(H,23,26)
InChIKeyYESTZFCWYXVKHR-UHFFFAOYSA-N
XLogP4.95
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 36995856
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 55673175
3-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]propanoic acid
CID 119351125
3-methyl-N-[2-(methylamino)-2-oxoethyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 37126044
N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 112818690
3-methyl-N-[2-(methylamino)propyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 120831160
2-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]butanoic acid
CID 120523286
4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid
CID 119357367
2-methyl-2-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid
CID 120516988
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 37001975
(2S)-3-methyl-2-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]butanoic acid
CID 119359928
3-methyl-N-phenylmethoxy-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 51113674

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 55948712) is N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCS(=O)(=O)Nc1ccc(NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)cc1C.
What is the InChIKey of N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YESTZFCWYXVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S2/c1-4-30(27,28)25-14-7-5-12(9-10(14)2)23-17(26)16-11(3)13-6-8-15(19(20,21)22)24-18(13)29-16/h5-9,25H,4H2,1-3H3,(H,23,26).
What are the key properties of N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 55948712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).