N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide

C20H18F3N3O3S3 — CID 68944880

About N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide

N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide (PubChem CID 68944880) 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-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 68944880
• Molecular Formula: C20H18F3N3O3S3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.05
• IUPAC Name: N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)C(F)F)cn1
• InChI: InChI=1S/C20H18F3N3O3S3/c21-17(18(22)23)13-5-6-16(25-11-13)32(28,29)10-9-31-20-15(4-1-7-24-20)19(27)26-12-14-3-2-8-30-14/h1-8,11,17-18H,9-10,12H2,(H,26,27)
• InChIKey: MAGSHJYJNCWWJP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.31
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-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide (CID 68944880) is N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)C(F)F)cn1.

What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

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

What are the key properties of N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide?

N-(thiophen-2-ylmethyl)-2-[2-[[5-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 4.31, 10 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-(1,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 68944880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).