2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C21H16F3N3O2S2 — CID 156850055

IUPAC2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cc2ccccc2s1
InChIInChI=1S/C21H16F3N3O2S2/c1-10(2)17-16(15-7-11-5-3-4-6-14(11)30-15)26-20(31-17)27-18-13(19(28)29)8-12(9-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNPNZENFFJQSYDV-UHFFFAOYSA-N
MW463.51 g/mol
LogP7.00
Rot. Bonds5

About 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156850055) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156850055
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cc2ccccc2s1
InChIInChI=1S/C21H16F3N3O2S2/c1-10(2)17-16(15-7-11-5-3-4-6-14(11)30-15)26-20(31-17)27-18-13(19(28)29)8-12(9-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyNPNZENFFJQSYDV-UHFFFAOYSA-N
XLogP7.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156850055) is 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cc2ccccc2s1.
What is the InChIKey of 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NPNZENFFJQSYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-10(2)17-16(15-7-11-5-3-4-6-14(11)30-15)26-20(31-17)27-18-13(19(28)29)8-12(9-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156850055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).