N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide

C20H18F3N3O3S3 — CID 68944878

About N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide

N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide (PubChem CID 68944878) has the molecular formula C20H18F3N3O3S3 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 68944878
• Molecular Formula: C20H18F3N3O3S3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.05
• IUPAC Name: N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(CC(F)(F)F)cn1
• InChI: InChI=1S/C20H18F3N3O3S3/c21-20(22,23)11-14-5-6-17(25-12-14)32(28,29)10-9-31-19-16(4-1-7-24-19)18(27)26-13-15-3-2-8-30-15/h1-8,12H,9-11,13H2,(H,26,27)
• InChIKey: CHMIWLDJKVNAML-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide (CID 68944878) is N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(CC(F)(F)F)cn1.

What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

The InChIKey is CHMIWLDJKVNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S3/c21-20(22,23)11-14-5-6-17(25-12-14)32(28,29)10-9-31-19-16(4-1-7-24-19)18(27)26-13-15-3-2-8-30-15/h1-8,12H,9-11,13H2,(H,26,27).

What are the key properties of N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 68944878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).