N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide

C19H17F6N3OS2 — CID 3708640

About N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide

N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide (PubChem CID 3708640) has the molecular formula C19H17F6N3OS2 and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 3708640
• Molecular Formula: C19H17F6N3OS2
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.07
• IUPAC Name: N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide
• SMILES: N#Cc1c(NC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2
• InChI: InChI=1S/C19H17F6N3OS2/c20-18(21,22)17(19(23,24)25,27-15(29)14-8-5-9-30-14)28-16-12(10-26)11-6-3-1-2-4-7-13(11)31-16/h5,8-9,28H,1-4,6-7H2,(H,27,29)
• InChIKey: MUTXSPUDAQQNDU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide (CID 3708640) is N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide is N#Cc1c(NC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCCC2.

What is the InChIKey of N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide?

The InChIKey is MUTXSPUDAQQNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3OS2/c20-18(21,22)17(19(23,24)25,27-15(29)14-8-5-9-30-14)28-16-12(10-26)11-6-3-1-2-4-7-13(11)31-16/h5,8-9,28H,1-4,6-7H2,(H,27,29).

What are the key properties of N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide?

N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).