4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid

C16H17F3N2O3S — CID 119357367

IUPAC4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H17F3N2O3S/c1-8-9-4-5-10(16(17,18)19)20-14(9)25-12(8)13(24)21-15(2,3)7-6-11(22)23/h4-5H,6-7H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBEIULDVKHOZWNC-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.00
Rot. Bonds5

About 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid

4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 119357367) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid
PubChem CID119357367
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H17F3N2O3S/c1-8-9-4-5-10(16(17,18)19)20-14(9)25-12(8)13(24)21-15(2,3)7-6-11(22)23/h4-5H,6-7H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBEIULDVKHOZWNC-UHFFFAOYSA-N
XLogP4.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid (CID 119357367) is 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid is Cc1c(C(=O)NC(C)(C)CCC(=O)O)sc2nc(C(F)(F)F)ccc12.
What is the InChIKey of 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid?
The InChIKey is BEIULDVKHOZWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-8-9-4-5-10(16(17,18)19)20-14(9)25-12(8)13(24)21-15(2,3)7-6-11(22)23/h4-5H,6-7H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid?
4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 374.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119357367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).