1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone

C29H25F2N3OS2 — CID 138566540

About 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone

1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone (PubChem CID 138566540) has the molecular formula C29H25F2N3OS2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone
• PubChem CID: 138566540
• Molecular Formula: C29H25F2N3OS2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.14
• IUPAC Name: 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone
• SMILES: CCCCn1cc(C(C)=O)c2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc21
• InChI: InChI=1S/C29H25F2N3OS2/c1-3-4-11-34-17-24(18(2)35)23-13-19(5-7-26(23)34)27-9-10-28(36-27)20-12-22(16-32-15-20)33-37-29-8-6-21(30)14-25(29)31/h5-10,12-17,33H,3-4,11H2,1-2H3
• InChIKey: FHHWBIKUXZFONW-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone?

The IUPAC name of 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone (CID 138566540) is 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone.

What is the SMILES notation for 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone?

The canonical SMILES for 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone is CCCCn1cc(C(C)=O)c2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc21.

What is the InChIKey of 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone?

The InChIKey is FHHWBIKUXZFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3OS2/c1-3-4-11-34-17-24(18(2)35)23-13-19(5-7-26(23)34)27-9-10-28(36-27)20-12-22(16-32-15-20)33-37-29-8-6-21(30)14-25(29)31/h5-10,12-17,33H,3-4,11H2,1-2H3.

What are the key properties of 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone?

1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone has a molecular weight of 533.67 g/mol, XLogP of 8.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone is sourced from PubChem (CID 138566540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).