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

C42H33ClF6N6O4S4 — CID 167662896

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

4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167662896) has the molecular formula C42H33ClF6N6O4S4 and a molecular weight of 963.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 167662896
• Molecular Formula: C42H33ClF6N6O4S4
• Molecular Weight: 963.47 g/mol
• Exact Mass: 962.10
• IUPAC Name: 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CC(C)c1sc(N)nc1-c1cc2ccccc2s1.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cc2ccccc2s1.O=C(O)c1cc(C(F)(F)F)cnc1Cl
• InChI: InChI=1S/C21H16F3N3O2S2.C14H14N2S2.C7H3ClF3NO2/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;1-8(2)13-12(16-14(15)18-13)11-7-9-5-3-4-6-10(9)17-11;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h3-10H,1-2H3,(H,28,29)(H,25,26,27);3-8H,1-2H3,(H2,15,16);1-2H,(H,13,14)
• InChIKey: SEXJWYWFBWCUKH-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.47
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167662896) is 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(N)nc1-c1cc2ccccc2s1.CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cc2ccccc2s1.O=C(O)c1cc(C(F)(F)F)cnc1Cl.

What is the InChIKey of 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is SEXJWYWFBWCUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2.C14H14N2S2.C7H3ClF3NO2/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;1-8(2)13-12(16-14(15)18-13)11-7-9-5-3-4-6-10(9)17-11;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h3-10H,1-2H3,(H,28,29)(H,25,26,27);3-8H,1-2H3,(H2,15,16);1-2H,(H,13,14).

What are the key properties of 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid?

4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 963.47 g/mol, XLogP of 14.19, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-amine;2-[[4-(1-benzothiophen-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).